Natural Product: ENC003667

NPs Basic Information

Download MOL File
Name
(22E)-ergosta-4,6,8(14),22,24(28)-pentaen-3-one
Molecular Formula C28H38O
IUPAC Name*
(9R,10R,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILES
C[C@H](/C=C/C(=C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C
InChI
InChI=1S/C28H38O/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/h7-10,17-18,20,24,26H,3,11-16H2,1-2,4-6H3/b8-7+/t20-,24-,26+,27+,28-/m1/s1
InChIKey
TVHXCCXWQYICOI-FCXPTMTQSA-N
Synonyms
(22E)-ergosta-4,6,8(14),22,24(28)-pentaen-3-one
CAS NA
PubChem CID 139585734
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: 390.6 ALogp: 7.0
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: 0.455

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.167 MDCK Permeability: 0.00001570
Pgp-inhibitor: 1 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.059
30% Bioavailability (F30%): 0.435

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 94.79%
Volume Distribution (VD): 1.448 Fu: 2.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.269 CYP1A2-substrate: 0.843
CYP2C19-inhibitor: 0.779 CYP2C19-substrate: 0.935
CYP2C9-inhibitor: 0.788 CYP2C9-substrate: 0.613
CYP2D6-inhibitor: 0.83 CYP2D6-substrate: 0.789
CYP3A4-inhibitor: 0.935 CYP3A4-substrate: 0.883

ADMET: Excretion

Clearance (CL): 1.652 Half-life (T1/2): 0.406

ADMET: Toxicity

hERG Blockers: 0.298 Human Hepatotoxicity (H-HT): 0.137
Drug-inuced Liver Injury (DILI): 0.343 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.168 Maximum Recommended Daily Dose: 0.943
Skin Sensitization: 0.965 Carcinogencity: 0.186
Eye Corrosion: 0.005 Eye Irritation: 0.13
Respiratory Toxicity: 0.949
*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
ENC001861 0.778 D0F1UL 0.358
ENC004022 0.778 D0G8BV 0.346
ENC004737 0.778 D04GJN 0.310
ENC003880 0.761 D07BSQ 0.297
ENC003368 0.753 D04ATM 0.296
ENC003739 0.742 D0Z1XD 0.294
ENC004998 0.701 D06JPB 0.290
ENC004834 0.653 D06XMU 0.287
ENC005009 0.636 D0I2SD 0.287
ENC004736 0.584 D0D2VS 0.282
*Note: the compound similarity was calculated by RDKIT.