NPs Basic Information

Name
Calcitriol
Molecular Formula C27H44O3
IUPAC Name*
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChIKey
GMRQFYUYWCNGIN-NKMMMXOESA-N
Synonyms
calcitriol; 32222-06-3; Rocaltrol; Calcijex; Topitriol; 1alpha,25-Dihydroxyvitamin D3; Silkis; 1alpha,25-Dihydroxycholecalciferol; Soltriol; Vectical; 1,25-DHCC; 1,25-DIHYDROXYCHOLECALCIFEROL; 1,25-Dihydroxyvitamin D3; 1,25-Dihydroxyvitamin D; Calcitriolum; 1alpha,25(OH)2D3; Ro 21-5535; Dihydroxyvitamin D3; 1-alpha,25-Dihydroxyvitamin D3; DN-101; CHEMBL846; (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol; 1a,25-Dihydroxyvitamin D3; FXC9231JVH; Ro-21-5535; 1a,25-Dihydroxycholecalciferol; CHEBI:17823; 1-alpha-25-dihydroxyvitamin D3; vit D; (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol; (1R,3S,Z)-5-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol; Ro-215535; NCGC00161327-04; DN 101; (5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol; (1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol; (5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol; 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1a,3b,5Z,7E)-; Ro 215535; 1,25-dihydroxy vitamin D3; Toptriol; 1000873-74-4; 1alpha,25-Dihydroxyvitamin D; Decostriol; (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol; (5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol; Calcitriolum [INN-Latin]; 1alpha,25-dihydroxyvitamin D3 / 1alpha,25-dihydroxycholecalciferol / calcitriol; Calcitriol (Rocaltrol); 1,25-Dihydroxycholecaliferol; SMR000466393; 1,25 (OH)2 D3; CCRIS 5522; dihydroxy-vitamin D3; HSDB 3482; EINECS 250-963-8; UNII-FXC9231JVH; 1,25-(OH)2D3; Asentar; Panbonis; 1,25 Dihydroxycholecalciferol; 1,25-(OH)2-D3; 1.alpha.,25-dihydroxycholecalciferol; 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1.alpha.,3.beta.,5Z,7E)-; 1alpha 25-dihydroxycholecalciferol; Rocaltrol (TN); (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol; 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL; U 49562; MFCD00867079; Calcitriol [USAN:USP:INN:BAN:JAN]; Cholecalciferol, 1-alpha,25-dihydroxy-; 1db1; starbld0021993; CALCITRIOL [MI]; CALCITRIOL [INN]; CALCITRIOL [JAN]; Spectrum5_002061; CALCITRIOL [HSDB]; CALCITRIOL [USAN]; 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatriene-1alpha,3beta,25-triol; DSSTox_CID_2722; CALCITRIOL [VANDF]; 25-dihydroxycholecalciferol; 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1alpha,3beta,5Z,7E)-; CALCITRIOL [MART.]; SCHEMBL3245; CALCITRIOL [USP-RS]; CALCITRIOL [WHO-DD]; DSSTox_RID_76700; 1alpha,25(OH)2-D3; DSSTox_GSID_22722; BSPBio_001287; Calcitriol (JAN/USP/INN); MLS000759536; MLS001424122; 1|A,25-Dihydroxyvitamin D3; BML2-E03; GTPL2779; (1S,3R,5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol; CALCITRIOL [ORANGE BOOK]; DTXSID5022722; BCBcMAP01_000160; CHEBI:93988; CALCITRIOL [EP MONOGRAPH]; Cas Number 32222-06-3; BCPP000304; CALCITRIOL [USP MONOGRAPH]; HMS1361A09; HMS1791A09; HMS1989A09; HMS2051F06; HMS2089N03; HMS2232D18; HMS3402A09; 1 alpha ,25-Dihydroxyvitamin D3; ACT06832; EX-A4435; 1,25 DIHYDROXY VITAMIN D3; 1a,25-(OH)2D3; Tox21_111988; BDBM50200182; LMST03020258; NSC749776; s1466; 1-alpha,-1,25-Dihydroxyvitamin D3; AKOS015961898; ZINC100015048; AC-1859; BCP9000474; CCG-101001; CD-2027; CS-0388; DB00136; NC00251; NSC-749776; 1,25(OH2)D3; IDI1_033757; 1,25(OH)2D3 & CD4; Calcitrol 100 microg/mL in Acetonitrile; NCGC00161327-01; (1R,3S,Z)-5-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol; 1.alpha.,25-Dihydroxyvitamin D(sub 3); CPD000466393; HY-10002; RO215535; CAS-32222-06-3; Vitamin D3-1alpha,25-dihydroxy (Calcitriol); 1,25D3; C01673; D00129; AB00639957-06; AB00639957_07; 1,25-DIHYDROXYCHOLECALCIFEROL, (1ALPHA)-; 1alpha,25-Dihydroxyvitamin D3, >=99% (HPLC); 222C063; EN300-22411582; Q139195; SR-01000759361; SR-01000946978; 1alpha,25-Dihydroxyvitamin D3, >=97.0% (HPLC); SR-01000759361-4; SR-01000946978-1; 1.Alpha.,25-Dihydroxy-26,27-hexadeuterovitamin D3; BRD-K27316855-001-06-7; BRD-K27316855-001-19-0; (3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trienetriol; Calcitriol, European Pharmacopoeia (EP) Reference Standard; (1?,3?,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol; (5Z,10-secocholesta-5,7,10(19)-triene-1.alpha.,3.beta.,25-triol; (1S,3R,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol; 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1.alpha.,3.beta,.5Z,7E)-; 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1.alpha.,3.beta,.5Z,7E)- & CD4; (1R,3S)-5-{2-[(1R,3aS,7aR)-1-((R)-5-Hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexane-1,3-diol; (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol; 1,3-Cyclohexanediol, 4-methylene-5-[2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S)-
CAS 32222-06-3
PubChem CID 5280453
ChEMBL ID CHEMBL846
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Steroids and steroid deri
        • Subclass: Vitamin D and derivatives
          • Direct Parent: Vitamin D and derivatives

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 416.6 ALogp: 5.1
HBD: 3 HBA: 3
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 60.7 Aromatic Rings: 3
Heavy Atoms: 30 QED Weighted: 0.509

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.866 MDCK Permeability: 0.00004440
Pgp-inhibitor: 0.02 Pgp-substrate: 0.019
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.029
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.027 Plasma Protein Binding (PPB): 96.07%
Volume Distribution (VD): 1.263 Fu: 1.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.08 CYP1A2-substrate: 0.26
CYP2C19-inhibitor: 0.175 CYP2C19-substrate: 0.631
CYP2C9-inhibitor: 0.507 CYP2C9-substrate: 0.084
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.076
CYP3A4-inhibitor: 0.703 CYP3A4-substrate: 0.401

ADMET: Excretion

Clearance (CL): 7.201 Half-life (T1/2): 0.108

ADMET: Toxicity

hERG Blockers: 0.745 Human Hepatotoxicity (H-HT): 0.986
Drug-inuced Liver Injury (DILI): 0.422 AMES Toxicity: 0.063
Rat Oral Acute Toxicity: 0.979 Maximum Recommended Daily Dose: 0.991
Skin Sensitization: 0.813 Carcinogencity: 0.058
Eye Corrosion: 0.004 Eye Irritation: 0.035
Respiratory Toxicity: 0.978
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002718 0.355 D0T2PL 1.000
ENC005630 0.339 D05BTM 0.802
ENC005968 0.328 D02VPX 0.780
ENC001603 0.328 D08SVH 0.745
ENC000125 0.322 D01UFN 0.728
ENC003557 0.313 D02ZGI 0.640
ENC000609 0.303 D0G5CF 0.624
ENC002206 0.295 D0K5WS 0.616
ENC001009 0.293 D01QUS 0.602
ENC004228 0.292 D0N1TP 0.519
*Note: the compound similarity was calculated by RDKIT.