Natural Product: ENC005012

NPs Basic Information

Download MOL File
Name
3β,15β-dihydroxyl-(22E, 24R)-ergosta-5,8(14),22-trien-7-dione
Molecular Formula C28H42O3
IUPAC Name*
17-(5,6-dimethylhept-3-en-2-yl)-3,15-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILES
CC(C)C(C)C=CC(C)C1CC(O)C2=C3C(=O)C=C4CC(O)CCC4(C)C3CCC21C
InChI
InChI=1S/C28H42O3/c1-16(2)17(3)7-8-18(4)22-15-24(31)26-25-21(10-12-28(22,26)6)27(5)11-9-20(29)13-19(27)14-23(25)30/h7-8,14,16-18,20-22,24,29,31H,9-13,15H2,1-6H3/b8-7+/t17-,18+,20-,21?,22?,24+,27-,28+/m0/s1
InChIKey
KFZWTDMJABGTQG-FBSMMNJASA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 426.64 ALogp: 5.6
HBD: 2 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 57.5 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.56

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.826 MDCK Permeability: 0.00001420
Pgp-inhibitor: 0.995 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.339
30% Bioavailability (F30%): 0.678

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.952 Plasma Protein Binding (PPB): 96.40%
Volume Distribution (VD): 1.318 Fu: 2.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.031 CYP1A2-substrate: 0.639
CYP2C19-inhibitor: 0.187 CYP2C19-substrate: 0.951
CYP2C9-inhibitor: 0.236 CYP2C9-substrate: 0.116
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.237
CYP3A4-inhibitor: 0.75 CYP3A4-substrate: 0.829

ADMET: Excretion

Clearance (CL): 20.777 Half-life (T1/2): 0.057

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.31
Drug-inuced Liver Injury (DILI): 0.02 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.227 Maximum Recommended Daily Dose: 0.814
Skin Sensitization: 0.887 Carcinogencity: 0.07
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.859
*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
ENC006033 0.627 D0G5CF 0.456
ENC001092 0.577 D0G8OC 0.426
ENC005707 0.577 D06JPB 0.414
ENC004738 0.577 D0Y7LD 0.358
ENC001558 0.519 D0K0EK 0.349
ENC004758 0.519 D0N1TP 0.339
ENC004022 0.505 D08SVH 0.328
ENC004737 0.505 D01QUS 0.315
ENC004736 0.505 D0G8BV 0.298
ENC002665 0.505 D0B4RU 0.298
*Note: the compound similarity was calculated by RDKIT.