Natural Product: ENC003880

NPs Basic Information

Download MOL File
Name
24-Hydroxylergosta-4,6,8(14),22-tetraen-3-one
Molecular Formula C28H40O2
IUPAC Name*
(9R,10R,13R,17R)-17-[(2R)-5-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILES
C[C@H](C=CC(C)(C(C)C)O)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C
InChI
InChI=1S/C28H40O2/c1-18(2)28(6,30)16-11-19(3)23-9-10-24-22-8-7-20-17-21(29)12-14-26(20,4)25(22)13-15-27(23,24)5/h7-8,11,16-19,23,25,30H,9-10,12-15H2,1-6H3/t19-,23-,25+,26+,27-,28?/m1/s1
InChIKey
VCRVBLLMTMHOEY-BZABDROBSA-N
Synonyms
24-hydroxylergosta-4,6,8(14),22-tetraen-3-one
CAS NA
PubChem CID 139590508
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: 408.6 ALogp: 5.6
HBD: 1 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 37.3 Aromatic Rings: 4
Heavy Atoms: 30 QED Weighted: 0.537

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.989 MDCK Permeability: 0.00001670
Pgp-inhibitor: 1 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.915
30% Bioavailability (F30%): 0.302

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 96.06%
Volume Distribution (VD): 1.529 Fu: 2.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.052 CYP1A2-substrate: 0.568
CYP2C19-inhibitor: 0.442 CYP2C19-substrate: 0.936
CYP2C9-inhibitor: 0.522 CYP2C9-substrate: 0.164
CYP2D6-inhibitor: 0.455 CYP2D6-substrate: 0.176
CYP3A4-inhibitor: 0.933 CYP3A4-substrate: 0.906

ADMET: Excretion

Clearance (CL): 1.254 Half-life (T1/2): 0.477

ADMET: Toxicity

hERG Blockers: 0.597 Human Hepatotoxicity (H-HT): 0.176
Drug-inuced Liver Injury (DILI): 0.103 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.097 Maximum Recommended Daily Dose: 0.901
Skin Sensitization: 0.955 Carcinogencity: 0.098
Eye Corrosion: 0.003 Eye Irritation: 0.037
Respiratory Toxicity: 0.953
*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
ENC003739 0.822 D0G8BV 0.339
ENC004022 0.780 D0F1UL 0.339
ENC001861 0.780 D04GJN 0.304
ENC004737 0.780 D0Z1XD 0.300
ENC003667 0.761 D06XMU 0.294
ENC004998 0.758 D04ATM 0.291
ENC003368 0.755 D06JPB 0.286
ENC004834 0.745 D0I2SD 0.282
ENC005009 0.640 D0W5LS 0.281
ENC004736 0.604 D0N1TP 0.281
*Note: the compound similarity was calculated by RDKIT.