Natural Product: ENC002290

NPs Basic Information

Download MOL File
Name
(24S)-Ethylcholesta-3,5,22-triene
Molecular Formula C29H46
IUPAC Name*
(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC=C4)C)C)C(C)C
InChI
InChI=1S/C29H46/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h8,10-13,20-22,24-27H,7,9,14-19H2,1-6H3/b12-11+/t21-,22-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
NGUVUCVJXSBIEN-LVSBIWLASA-N
Synonyms
102491-96-3; (24S)-ETHYLCHOLESTA-3,5,22-TRIENE; (8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-Ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene; 3,5,22-Stigmastatriene; (22E)-Stigmasta-3,5,22-triene; ZINC59183670
CAS NA
PubChem CID 14345242
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: 394.7 ALogp: 9.8
HBD: 0 HBA: 0
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 4
Heavy Atoms: 29 QED Weighted: 0.373

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.72 MDCK Permeability: 0.00000859
Pgp-inhibitor: 0.998 Pgp-substrate: 0.018
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.985
30% Bioavailability (F30%): 0.912

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.054 Plasma Protein Binding (PPB): 89.69%
Volume Distribution (VD): 3.329 Fu: 1.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.121 CYP1A2-substrate: 0.684
CYP2C19-inhibitor: 0.25 CYP2C19-substrate: 0.95
CYP2C9-inhibitor: 0.388 CYP2C9-substrate: 0.14
CYP2D6-inhibitor: 0.666 CYP2D6-substrate: 0.778
CYP3A4-inhibitor: 0.92 CYP3A4-substrate: 0.897

ADMET: Excretion

Clearance (CL): 2.255 Half-life (T1/2): 0.045

ADMET: Toxicity

hERG Blockers: 0.955 Human Hepatotoxicity (H-HT): 0.347
Drug-inuced Liver Injury (DILI): 0.128 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.192 Maximum Recommended Daily Dose: 0.916
Skin Sensitization: 0.979 Carcinogencity: 0.046
Eye Corrosion: 0.249 Eye Irritation: 0.206
Respiratory Toxicity: 0.861
*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
ENC001170 0.723 D0Y7LD 0.505
ENC001545 0.708 D0B4RU 0.368
ENC001846 0.654 D0G8OC 0.353
ENC003369 0.654 D06JPB 0.331
ENC003458 0.640 D0F1UL 0.330
ENC004758 0.594 D0G5CF 0.325
ENC001558 0.594 D06XMU 0.321
ENC001889 0.540 D0K0EK 0.321
ENC005238 0.533 D07BSQ 0.318
ENC001107 0.505 D0W5LS 0.304
*Note: the compound similarity was calculated by RDKIT.