Natural Product: ENC003368

NPs Basic Information

Download MOL File
Name
Stigmasta-4,6,8(14),22-tetraen-3-one
Molecular Formula C29H42O
IUPAC Name*
(9R,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILES
CC[C@H](C=C[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C)C(C)C
InChI
InChI=1S/C29H42O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,18-21,25,27H,7,12-17H2,1-6H3/t20-,21-,25-,27+,28+,29-/m1/s1
InChIKey
KULGJNLEWICRST-CPRBRYNJSA-N
Synonyms
stigmasta-4,6,8(14),22-tetraen-3-one
CAS NA
PubChem CID 129881864
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: Stigmastanes and derivati
          • Direct Parent: Stigmastanes and derivati

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: 406.6 ALogp: 7.3
HBD: 0 HBA: 1
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 17.1 Aromatic Rings: 4
Heavy Atoms: 30 QED Weighted: 0.411

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.995 MDCK Permeability: 0.00001630
Pgp-inhibitor: 1 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.962
30% Bioavailability (F30%): 0.913

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 96.14%
Volume Distribution (VD): 2.092 Fu: 1.53%

ADMET: Metabolism

CYP1A2-inhibitor: 0.097 CYP1A2-substrate: 0.793
CYP2C19-inhibitor: 0.56 CYP2C19-substrate: 0.951
CYP2C9-inhibitor: 0.526 CYP2C9-substrate: 0.099
CYP2D6-inhibitor: 0.641 CYP2D6-substrate: 0.396
CYP3A4-inhibitor: 0.939 CYP3A4-substrate: 0.913

ADMET: Excretion

Clearance (CL): 2.401 Half-life (T1/2): 0.237

ADMET: Toxicity

hERG Blockers: 0.645 Human Hepatotoxicity (H-HT): 0.069
Drug-inuced Liver Injury (DILI): 0.276 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.106 Maximum Recommended Daily Dose: 0.894
Skin Sensitization: 0.958 Carcinogencity: 0.073
Eye Corrosion: 0.015 Eye Irritation: 0.064
Respiratory Toxicity: 0.936
*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
ENC004022 0.852 D0F1UL 0.336
ENC001861 0.852 D0G8BV 0.336
ENC004737 0.852 D06JPB 0.315
ENC003739 0.774 D0G8OC 0.304
ENC003880 0.755 D0G5CF 0.299
ENC003667 0.753 D04GJN 0.291
ENC004998 0.732 D0Y7LD 0.287
ENC004834 0.667 D0Z1XD 0.286
ENC005009 0.650 D0F2AK 0.282
ENC004736 0.646 D06XMU 0.279
*Note: the compound similarity was calculated by RDKIT.