Natural Product: ENC002892

NPs Basic Information

Download MOL File
Name
Ergosta-5,7,22-trienol
Molecular Formula C28H44O
IUPAC Name*
(3S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-en-1-ol
SMILES
C[C@H](C=C[C@H](C)C(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CCCC4)C)C
InChI
InChI=1S/C28H44O/c1-19(21(3)18-29)9-10-20(2)24-13-14-25-23-12-11-22-8-6-7-16-27(22,4)26(23)15-17-28(24,25)5/h9-12,19-21,24-26,29H,6-8,13-18H2,1-5H3/t19-,20+,21?,24+,25-,26-,27-,28+/m0/s1
InChIKey
IDDKLJRXNNEEBX-AQGSFBQWSA-N
Synonyms
ergosta-5,7,22-trienol; SCHEMBL4145640
CAS NA
PubChem CID 68930746
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: Ergostane steroids

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: 396.6 ALogp: 7.7
HBD: 1 HBA: 1
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 20.2 Aromatic Rings: 4
Heavy Atoms: 29 QED Weighted: 0.48

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.758 MDCK Permeability: 0.00000640
Pgp-inhibitor: 0.994 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.954
30% Bioavailability (F30%): 0.879

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.091 Plasma Protein Binding (PPB): 97.66%
Volume Distribution (VD): 2.505 Fu: 1.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.142 CYP1A2-substrate: 0.444
CYP2C19-inhibitor: 0.073 CYP2C19-substrate: 0.95
CYP2C9-inhibitor: 0.178 CYP2C9-substrate: 0.086
CYP2D6-inhibitor: 0.08 CYP2D6-substrate: 0.35
CYP3A4-inhibitor: 0.648 CYP3A4-substrate: 0.906

ADMET: Excretion

Clearance (CL): 1.569 Half-life (T1/2): 0.094

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.041
Drug-inuced Liver Injury (DILI): 0.038 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.515 Maximum Recommended Daily Dose: 0.95
Skin Sensitization: 0.827 Carcinogencity: 0.023
Eye Corrosion: 0.01 Eye Irritation: 0.57
Respiratory Toxicity: 0.944
*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
ENC001092 0.677 D0G8OC 0.438
ENC004738 0.677 D06JPB 0.438
ENC005707 0.677 D0G5CF 0.405
ENC005258 0.660 D0N1TP 0.370
ENC005238 0.640 D0K5WS 0.336
ENC002665 0.594 D01QUS 0.333
ENC005270 0.552 D0Y7LD 0.333
ENC004803 0.540 D08SVH 0.315
ENC003120 0.523 D02ZGI 0.304
ENC004906 0.523 D02VPX 0.298
*Note: the compound similarity was calculated by RDKIT.