Natural Product: ENC001197

NPs Basic Information

Download MOL File
Name
17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
Molecular Formula C20H27NO2
IUPAC Name*
17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILES
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C#N)O)C
InChI
InChI=1S/C20H27NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h11,15-17,23H,3-10H2,1-2H3
InChIKey
JYCSLUASXDFIEL-UHFFFAOYSA-N
Synonyms
17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile; Preg-4-en-3-one, 17alpha-hydroxy-17beta-cyano-; 17-Hydroxy-3-oxoandrost-4-ene-17-carbonitrile; Preg-4-en-3-one, 17.alpha.-hydroxy-17.beta.-cyano-; BBL033644; STL372842; AKOS025247966; VS-12199; 17-Hydroxy-3-oxoandrost-4-ene-17-carbonitrile #; 1-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carbonitrile
CAS NA
PubChem CID 534560
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: Androstane steroids
          • Direct Parent: Androgens and derivatives

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: 313.4 ALogp: 3.2
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 61.1 Aromatic Rings: 4
Heavy Atoms: 23 QED Weighted: 0.672

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.856 MDCK Permeability: 0.00002860
Pgp-inhibitor: 0.889 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.922 Plasma Protein Binding (PPB): 93.39%
Volume Distribution (VD): 0.717 Fu: 5.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.063 CYP1A2-substrate: 0.931
CYP2C19-inhibitor: 0.451 CYP2C19-substrate: 0.862
CYP2C9-inhibitor: 0.254 CYP2C9-substrate: 0.296
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.178
CYP3A4-inhibitor: 0.237 CYP3A4-substrate: 0.918

ADMET: Excretion

Clearance (CL): 5.667 Half-life (T1/2): 0.326

ADMET: Toxicity

hERG Blockers: 0.066 Human Hepatotoxicity (H-HT): 0.594
Drug-inuced Liver Injury (DILI): 0.188 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.423 Maximum Recommended Daily Dose: 0.921
Skin Sensitization: 0.097 Carcinogencity: 0.899
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.972
*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
ENC005239 0.470 D0Z1XD 0.786
ENC002882 0.470 D06XMU 0.640
ENC003458 0.470 D08TEJ 0.600
ENC001764 0.470 D07BSQ 0.580
ENC002305 0.407 D09IPV 0.552
ENC001029 0.354 D00AEQ 0.546
ENC005141 0.352 D0G8BV 0.542
ENC005144 0.340 D0GL7U 0.518
ENC004615 0.330 D0I2SD 0.517
ENC005068 0.324 D0KR5B 0.517
*Note: the compound similarity was calculated by RDKIT.