Natural Product: ENC003337

NPs Basic Information

Download MOL File
Name
(8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Molecular Formula C29H48O2
IUPAC Name*
(8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC(=O)C4[C@@]3(CCC(=O)C4)C)C)C(C)C
InChI
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25-,26?,28-,29-/m1/s1
InChIKey
HMMVBUVVQLUGQA-NJCITMMCSA-N
Synonyms
NA
CAS NA
PubChem CID 126969890
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: 428.7 ALogp: 8.1
HBD: 0 HBA: 2
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 34.1 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.434

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.95 MDCK Permeability: 0.00002370
Pgp-inhibitor: 0.968 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.986
30% Bioavailability (F30%): 0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.237 Plasma Protein Binding (PPB): 93.35%
Volume Distribution (VD): 1.368 Fu: 1.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.081 CYP1A2-substrate: 0.639
CYP2C19-inhibitor: 0.175 CYP2C19-substrate: 0.939
CYP2C9-inhibitor: 0.202 CYP2C9-substrate: 0.298
CYP2D6-inhibitor: 0.018 CYP2D6-substrate: 0.636
CYP3A4-inhibitor: 0.551 CYP3A4-substrate: 0.702

ADMET: Excretion

Clearance (CL): 5.476 Half-life (T1/2): 0.231

ADMET: Toxicity

hERG Blockers: 0.4 Human Hepatotoxicity (H-HT): 0.449
Drug-inuced Liver Injury (DILI): 0.776 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.098 Maximum Recommended Daily Dose: 0.046
Skin Sensitization: 0.821 Carcinogencity: 0.015
Eye Corrosion: 0.661 Eye Irritation: 0.522
Respiratory Toxicity: 0.962
*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
ENC001764 0.647 D0Y7LD 0.615
ENC002882 0.647 D04DJN 0.426
ENC005239 0.647 D0M4WA 0.380
ENC001008 0.615 D09NNA 0.377
ENC001107 0.615 D03ZTE 0.373
ENC001647 0.586 D0G3SH 0.373
ENC001170 0.581 D0K5WS 0.347
ENC000961 0.514 D08SVH 0.347
ENC000125 0.482 D07BSQ 0.342
ENC001769 0.478 D06XMU 0.333
*Note: the compound similarity was calculated by RDKIT.