Natural Product: ENC001752

NPs Basic Information

Download MOL File
Name
1,2-Bis(p-(cis-styryl)phenyl)-trans-ethylene
Molecular Formula C30H24
IUPAC Name*
1-[(Z)-2-phenylethenyl]-4-[(E)-2-[4-[(Z)-2-phenylethenyl]phenyl]ethenyl]benzene
SMILES
C1=CC=C(C=C1)/C=C\C2=CC=C(C=C2)/C=C/C3=CC=C(C=C3)/C=C\C4=CC=CC=C4
InChI
InChI=1S/C30H24/c1-3-7-25(8-4-1)11-13-27-15-19-29(20-16-27)23-24-30-21-17-28(18-22-30)14-12-26-9-5-2-6-10-26/h1-24H/b13-11-,14-12-,24-23+
InChIKey
DXQFGTYOUGMXMH-JFSXGQESSA-N
Synonyms
(E)-4,4'-Bis[(Z)-styryl]stilbene; 1,2-Bis(p-(cis-styryl)phenyl)-trans-ethylene; 1-[(Z)-2-Phenylethenyl]-4-((E)-2-(4-[(Z)-2-phenylethenyl]phenyl)ethenyl)benzene #
CAS NA
PubChem CID 5379644
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Stilbenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Stilbenes

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: 384.5 ALogp: 9.3
HBD: 0 HBA: 0
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 4
Heavy Atoms: 30 QED Weighted: 0.277

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.948 MDCK Permeability: 0.00000920
Pgp-inhibitor: 0.996 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.11 20% Bioavailability (F20%): 0.987
30% Bioavailability (F30%): 0.278

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.079 Plasma Protein Binding (PPB): 101.62%
Volume Distribution (VD): 0.251 Fu: 0.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.758 CYP1A2-substrate: 0.063
CYP2C19-inhibitor: 0.235 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.098 CYP2C9-substrate: 0.001
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.031
CYP3A4-inhibitor: 0.174 CYP3A4-substrate: 0.411

ADMET: Excretion

Clearance (CL): 10.116 Half-life (T1/2): 0.063

ADMET: Toxicity

hERG Blockers: 0.184 Human Hepatotoxicity (H-HT): 0.438
Drug-inuced Liver Injury (DILI): 0.977 AMES Toxicity: 0.89
Rat Oral Acute Toxicity: 0.248 Maximum Recommended Daily Dose: 0.368
Skin Sensitization: 0.877 Carcinogencity: 0.799
Eye Corrosion: 0.003 Eye Irritation: 0.931
Respiratory Toxicity: 0.006
*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
ENC000801 0.396 D00HPK 0.348
ENC001456 0.384 D0AA2D 0.339
ENC000894 0.339 D0Q3YO 0.328
ENC001018 0.330 D09GOS 0.312
ENC001523 0.324 D01VMO 0.307
ENC005492 0.318 D05CEU 0.299
ENC001737 0.315 D02CTS 0.290
ENC001428 0.311 D07KSG 0.286
ENC000891 0.295 D0U3ED 0.280
ENC001402 0.293 D0VU2X 0.280
*Note: the compound similarity was calculated by RDKIT.