Natural Product: ENC003458

NPs Basic Information

Download MOL File
Name
(8R,9R,10S,13S,14R,17S)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Formula C29H46O
IUPAC Name*
(8R,9R,10S,13S,14R,17S)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES
CC[C@@H](/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)CC[C@@]34C)C)C(C)C
InChI
InChI=1S/C29H46O/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/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m0/s1
InChIKey
MKGZDUKUQPPHFM-HGIKXSOESA-N
Synonyms
Stigmasta-4,22-dien-3-one; 55722-32-2
CAS NA
PubChem CID 133612144
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: 410.7 ALogp: 8.5
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: 0.401

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.7 MDCK Permeability: 0.00002130
Pgp-inhibitor: 0.969 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.825
30% Bioavailability (F30%): 0.963

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.025 Plasma Protein Binding (PPB): 88.71%
Volume Distribution (VD): 1.214 Fu: 0.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.109 CYP1A2-substrate: 0.542
CYP2C19-inhibitor: 0.281 CYP2C19-substrate: 0.948
CYP2C9-inhibitor: 0.39 CYP2C9-substrate: 0.111
CYP2D6-inhibitor: 0.131 CYP2D6-substrate: 0.116
CYP3A4-inhibitor: 0.944 CYP3A4-substrate: 0.901

ADMET: Excretion

Clearance (CL): 6.913 Half-life (T1/2): 0.139

ADMET: Toxicity

hERG Blockers: 0.635 Human Hepatotoxicity (H-HT): 0.332
Drug-inuced Liver Injury (DILI): 0.772 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.665 Maximum Recommended Daily Dose: 0.935
Skin Sensitization: 0.865 Carcinogencity: 0.174
Eye Corrosion: 0.216 Eye Irritation: 0.061
Respiratory Toxicity: 0.983
*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 0.729 D06XMU 0.596
ENC002882 0.729 D07BSQ 0.581
ENC005239 0.729 D02CJX 0.534
ENC001545 0.694 D0W5LS 0.528
ENC001846 0.657 D0Z1XD 0.500
ENC003369 0.657 D0Y7LD 0.495
ENC002290 0.640 D0G8BV 0.470
ENC004758 0.583 D02AXG 0.463
ENC001558 0.583 D08TEJ 0.442
ENC002665 0.552 D00AEQ 0.432
*Note: the compound similarity was calculated by RDKIT.