Natural Product: ENC002327

NPs Basic Information

Download MOL File
Name
Ergosta-6,22-diene-3beta,5alpha,8alpha-triol
Molecular Formula C28H46O3
IUPAC Name*
(3S,5S,8S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,8-triol
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]2(C=C[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26,30)15-16-28(23,24)31/h7-8,15-16,18-24,29-31H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1
InChIKey
UPJVQRZPXLZUET-KGHQQZOUSA-N
Synonyms
CHEMBL464314; Ergosta-6,22-diene-3beta,5alpha,8alpha-triol; (8S,22E)-5alpha-Ergosta-6,22-diene-3beta,5,8alpha-triol
CAS NA
PubChem CID 15251535
ChEMBL ID CHEMBL464314
*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: Ergostane steroids
          • Direct Parent: Ergosterols and derivativ

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: 430.7 ALogp: 5.7
HBD: 3 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 60.7 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.502

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.806 MDCK Permeability: 0.00001960
Pgp-inhibitor: 0.001 Pgp-substrate: 0.973
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.825
30% Bioavailability (F30%): 0.275

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.254 Plasma Protein Binding (PPB): 88.86%
Volume Distribution (VD): 0.991 Fu: 1.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.023 CYP1A2-substrate: 0.855
CYP2C19-inhibitor: 0.05 CYP2C19-substrate: 0.857
CYP2C9-inhibitor: 0.18 CYP2C9-substrate: 0.046
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.062
CYP3A4-inhibitor: 0.85 CYP3A4-substrate: 0.899

ADMET: Excretion

Clearance (CL): 2.068 Half-life (T1/2): 0.131

ADMET: Toxicity

hERG Blockers: 0.279 Human Hepatotoxicity (H-HT): 0.229
Drug-inuced Liver Injury (DILI): 0.007 AMES Toxicity: 0.001
Rat Oral Acute Toxicity: 0.399 Maximum Recommended Daily Dose: 0.984
Skin Sensitization: 0.154 Carcinogencity: 0.003
Eye Corrosion: 0.004 Eye Irritation: 0.048
Respiratory Toxicity: 0.969
*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.