Natural Product: ENC003163

NPs Basic Information

Download MOL File
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

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

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.