Natural Product: ENC002665

NPs Basic Information

Download MOL File
Name
(22E)-Ergosta-4,7,22-trien-3-one
Molecular Formula C28H42O
IUPAC Name*
17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)C1CCC2C1(CCC3C2=CCC4=CC(=O)CCC34C)C
InChI
InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,17-20,24-26H,9,11-16H2,1-6H3/b8-7+/t19-,20+,24?,25?,26?,27?,28?/m0/s1
InChIKey
JBSSIYVUAQDIMG-ZMLAXQGISA-N
Synonyms
(22E)-Ergosta-4,7,22-trien-3-one; (22E)-9-BETA-ERGOSTA-4,7,22-TRIEN-3-ONE
CAS NA
PubChem CID 45044502
ChEMBL ID NA
*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

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: 394.6 ALogp: 7.1
HBD: 0 HBA: 1
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 17.1 Aromatic Rings: 4
Heavy Atoms: 29 QED Weighted: 0.444

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.924 MDCK Permeability: 0.00000781
Pgp-inhibitor: 0.996 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.021 20% Bioavailability (F20%): 0.353
30% Bioavailability (F30%): 0.431

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.891 Plasma Protein Binding (PPB): 95.67%
Volume Distribution (VD): 1.532 Fu: 1.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.058 CYP1A2-substrate: 0.481
CYP2C19-inhibitor: 0.075 CYP2C19-substrate: 0.971
CYP2C9-inhibitor: 0.158 CYP2C9-substrate: 0.135
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.307
CYP3A4-inhibitor: 0.313 CYP3A4-substrate: 0.926

ADMET: Excretion

Clearance (CL): 1.451 Half-life (T1/2): 0.105

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.195
Drug-inuced Liver Injury (DILI): 0.234 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.973 Maximum Recommended Daily Dose: 0.78
Skin Sensitization: 0.54 Carcinogencity: 0.033
Eye Corrosion: 0.003 Eye Irritation: 0.027
Respiratory Toxicity: 0.972
*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
ENC003120 0.737 D06JPB 0.468
ENC004906 0.737 D0G8OC 0.468
ENC005258 0.667 D0G5CF 0.446
ENC004738 0.667 D06XMU 0.363
ENC005707 0.667 D07BSQ 0.358
ENC001092 0.667 D0G8BV 0.346
ENC004735 0.600 D0Z1XD 0.343
ENC002892 0.594 D0N1TP 0.339
ENC006033 0.588 D0Y7LD 0.336
ENC004737 0.569 D0F1UL 0.333
*Note: the compound similarity was calculated by RDKIT.