NPs Basic Information

Name
Chrodrimanin B
Molecular Formula C27H32O8
IUPAC Name*
[(1S,5R,6R,14R,15S,17R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-5-yl] acetate
SMILES
C[C@@H]1[C@@H](C2=C(C(=CC3=C2C[C@H]4[C@]5(C=CC(=O)C([C@@H]5C[C@@H]([C@@]4(O3)C)O)(C)C)C)O)C(=O)O1)OC(=O)C
InChI
InChI=1S/C27H32O8/c1-12-23(34-13(2)28)21-14-9-18-26(5)8-7-19(30)25(3,4)17(26)11-20(31)27(18,6)35-16(14)10-15(29)22(21)24(32)33-12/h7-8,10,12,17-18,20,23,29,31H,9,11H2,1-6H3/t12-,17+,18+,20+,23+,26+,27-/m1/s1
InChIKey
DYQKBALSPZQWQD-FWEFFTEASA-N
Synonyms
Chrodrimanin B; 132196-54-4; (1R,2R,7aR,8S,9aR,13aS,13bS)-1-(acetyloxy)-1,8,9,9a,10,13a,13b,14-octahydro-5,8-dihydroxy-2,7a,10,10,13a-pentamethyl-2H,4H-benzo[a]pyrano[3,4-j]xanthene-4,11(7aH)-dione; [(1S,5R,6R,14R,15S,17R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-5-yl] acetate; CHEMBL3581316; CHEBI:156420; HY-N8472; ZINC169649006; NCGC00385361-01; CS-0144645
CAS NA
PubChem CID 101565496
ChEMBL ID CHEMBL3581316
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene lactones
          • Direct Parent: Diterpene lactones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 484.5 ALogp: 3.8
HBD: 2 HBA: 8
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 119.0 Aromatic Rings: 5
Heavy Atoms: 35 QED Weighted: 0.57

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.296 MDCK Permeability: 0.00003100
Pgp-inhibitor: 0.973 Pgp-substrate: 0.028
Human Intestinal Absorption (HIA): 0.05 20% Bioavailability (F20%): 0.161
30% Bioavailability (F30%): 0.479

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.696 Plasma Protein Binding (PPB): 82.53%
Volume Distribution (VD): 0.959 Fu: 15.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.087 CYP1A2-substrate: 0.245
CYP2C19-inhibitor: 0.039 CYP2C19-substrate: 0.273
CYP2C9-inhibitor: 0.448 CYP2C9-substrate: 0.283
CYP2D6-inhibitor: 0.595 CYP2D6-substrate: 0.074
CYP3A4-inhibitor: 0.683 CYP3A4-substrate: 0.469

ADMET: Excretion

Clearance (CL): 3.543 Half-life (T1/2): 0.252

ADMET: Toxicity

hERG Blockers: 0.83 Human Hepatotoxicity (H-HT): 0.866
Drug-inuced Liver Injury (DILI): 0.249 AMES Toxicity: 0.041
Rat Oral Acute Toxicity: 0.95 Maximum Recommended Daily Dose: 0.975
Skin Sensitization: 0.345 Carcinogencity: 0.735
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.961
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.