Natural Product: ENC005016

NPs Basic Information

Download MOL File
Name
stigmasta-7,22-diene-3β,5α,6α-triol
Molecular Formula C29H48O3
IUPAC Name*
17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILES
CCC(C=CC(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3CCC21C)C(C)C
InChI
InChI=1S/C29H48O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-32H,7,10-15,17H2,1-6H3/b9-8+/t19-,20+,21+,23-,24+,25+,26?,27-,28-,29+/m1/s1
InChIKey
MNFRCFZQRZZFOY-CRRYCZBYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 444.7 ALogp: 5.9
HBD: 3 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 60.7 Aromatic Rings: 4
Heavy Atoms: 32 QED Weighted: 0.457

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.704 MDCK Permeability: 0.00002040
Pgp-inhibitor: 0.035 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.062 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.304

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.942 Plasma Protein Binding (PPB): 98.77%
Volume Distribution (VD): 1.119 Fu: 1.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.514
CYP2C19-inhibitor: 0.029 CYP2C19-substrate: 0.906
CYP2C9-inhibitor: 0.144 CYP2C9-substrate: 0.134
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.363
CYP3A4-inhibitor: 0.601 CYP3A4-substrate: 0.773

ADMET: Excretion

Clearance (CL): 16.98 Half-life (T1/2): 0.014

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.006
Drug-inuced Liver Injury (DILI): 0.02 AMES Toxicity: 0.033
Rat Oral Acute Toxicity: 0.424 Maximum Recommended Daily Dose: 0.519
Skin Sensitization: 0.009 Carcinogencity: 0.029
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.9
*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
ENC001984 0.859 D0G8OC 0.415
ENC004757 0.859 D0G5CF 0.397
ENC004804 0.859 D0Y7LD 0.393
ENC005438 0.859 D06JPB 0.380
ENC006034 0.667 D0N1TP 0.374
ENC003121 0.667 D01QUS 0.360
ENC005238 0.650 D08SVH 0.341
ENC004735 0.561 D0M4WA 0.320
ENC001545 0.560 D0G3SH 0.312
ENC005209 0.555 D03ZTE 0.312
*Note: the compound similarity was calculated by RDKIT.