Natural Product: ENC003369

NPs Basic Information

Download MOL File
Name
Stigmasta-5,22-dien-3-ol acetate
Molecular Formula C31H50O2
IUPAC Name*
[(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
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)OC(=O)C)C)C)C(C)C
InChI
InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/t21-,23-,25?,26+,27-,28+,29+,30+,31-/m1/s1
InChIKey
IZEUIYYDWBKERE-RWKSKRQGSA-N
Synonyms
stigmasta-5,22-dien-3-ol acetate
CAS NA
PubChem CID 129885398
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Triterpenoids
          • Direct Parent: Triterpenoids

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: 454.7 ALogp: 9.1
HBD: 0 HBA: 2
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.276

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.538 MDCK Permeability: 0.00001130
Pgp-inhibitor: 0.99 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.983
30% Bioavailability (F30%): 0.493

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.058 Plasma Protein Binding (PPB): 93.57%
Volume Distribution (VD): 1.933 Fu: 1.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.058 CYP1A2-substrate: 0.249
CYP2C19-inhibitor: 0.146 CYP2C19-substrate: 0.882
CYP2C9-inhibitor: 0.263 CYP2C9-substrate: 0.085
CYP2D6-inhibitor: 0.723 CYP2D6-substrate: 0.526
CYP3A4-inhibitor: 0.82 CYP3A4-substrate: 0.726

ADMET: Excretion

Clearance (CL): 3.782 Half-life (T1/2): 0.044

ADMET: Toxicity

hERG Blockers: 0.083 Human Hepatotoxicity (H-HT): 0.078
Drug-inuced Liver Injury (DILI): 0.847 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.007 Maximum Recommended Daily Dose: 0.085
Skin Sensitization: 0.942 Carcinogencity: 0.111
Eye Corrosion: 0.072 Eye Irritation: 0.121
Respiratory Toxicity: 0.385
*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
ENC001846 1.000 D0Y7LD 0.582
ENC001545 0.794 D0B4RU 0.505
ENC001647 0.750 D06CNP 0.438
ENC001475 0.702 D0K0EK 0.389
ENC001558 0.676 D07BSQ 0.384
ENC004758 0.676 D02CJX 0.383
ENC001889 0.659 D0W5LS 0.362
ENC003458 0.657 D09NNA 0.358
ENC002290 0.654 D0G8OC 0.357
ENC005068 0.627 D06XMU 0.351
*Note: the compound similarity was calculated by RDKIT.