Natural Product: ENC003083

NPs Basic Information

Download MOL File
Name
Cholan-16-one, 23-methyl-, (5alpha,20xi)-
Molecular Formula C25H42O
IUPAC Name*
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-4-methylpentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
SMILES
C[C@H](CC(C)C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4)C)C
InChI
InChI=1S/C25H42O/c1-16(2)14-17(3)23-22(26)15-21-19-10-9-18-8-6-7-12-24(18,4)20(19)11-13-25(21,23)5/h16-21,23H,6-15H2,1-5H3/t17-,18-,19-,20+,21+,23+,24+,25+/m1/s1
InChIKey
RVDADQFBPPLLTP-IQGOHZNHSA-N
Synonyms
Cholan-16-one, 23-methyl-, (5.alpha.,20.xi.)-
CAS NA
PubChem CID 91743343
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: Oxosteroids
          • Direct Parent: 16-oxosteroids

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: 358.6 ALogp: 8.4
HBD: 0 HBA: 1
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 17.1 Aromatic Rings: 4
Heavy Atoms: 26 QED Weighted: 0.54

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.733 MDCK Permeability: 0.00001050
Pgp-inhibitor: 0.982 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.996
30% Bioavailability (F30%): 0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.501 Plasma Protein Binding (PPB): 96.67%
Volume Distribution (VD): 1.396 Fu: 1.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.149 CYP1A2-substrate: 0.318
CYP2C19-inhibitor: 0.253 CYP2C19-substrate: 0.908
CYP2C9-inhibitor: 0.352 CYP2C9-substrate: 0.128
CYP2D6-inhibitor: 0.042 CYP2D6-substrate: 0.099
CYP3A4-inhibitor: 0.629 CYP3A4-substrate: 0.386

ADMET: Excretion

Clearance (CL): 19.366 Half-life (T1/2): 0.072

ADMET: Toxicity

hERG Blockers: 0.762 Human Hepatotoxicity (H-HT): 0.229
Drug-inuced Liver Injury (DILI): 0.866 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.585 Maximum Recommended Daily Dose: 0.045
Skin Sensitization: 0.94 Carcinogencity: 0.13
Eye Corrosion: 0.954 Eye Irritation: 0.675
Respiratory Toxicity: 0.971
*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
ENC002305 0.432 D04DJN 0.489
ENC000125 0.429 D09NNA 0.440
ENC003337 0.427 D00VZZ 0.432
ENC001475 0.411 D0U3GL 0.415
ENC001764 0.409 D0Y7LD 0.396
ENC002882 0.409 D0Q6NZ 0.394
ENC005239 0.409 D06XMU 0.365
ENC000961 0.407 D07BSQ 0.360
ENC003458 0.396 D0B4RU 0.360
ENC001008 0.396 D08QKJ 0.359
*Note: the compound similarity was calculated by RDKIT.