Natural Product: ENC002401

NPs Basic Information

Download MOL File
Name
(2-Phenyl-1,3-dioxolan-4-yl)methyl 9-octadecenoate, cis-
Molecular Formula C28H44O4
IUPAC Name*
(2-phenyl-1,3-dioxolan-4-yl)methyl (Z)-octadec-9-enoate
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC1COC(O1)C2=CC=CC=C2
InChI
InChI=1S/C28H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)30-23-26-24-31-28(32-26)25-20-17-16-18-21-25/h9-10,16-18,20-21,26,28H,2-8,11-15,19,22-24H2,1H3/b10-9-
InChIKey
CNQPKAWJKUVJLR-KTKRTIGZSA-N
Synonyms
(2-Phenyl-1,3-dioxolan-4-yl)methyl 9-octadecenoate, cis-; 9-Octadecenoic acid, (2-phenyl-1,3-dioxolan-4-yl)methyl ester, cis-
CAS NA
PubChem CID 21160048
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: Fatty acid esters

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: 444.6 ALogp: 8.8
HBD: 0 HBA: 4
Rotatable Bonds: 19 Lipinski's rule of five: Rejected
Polar Surface Area: 44.8 Aromatic Rings: 2
Heavy Atoms: 32 QED Weighted: 0.129

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.89 MDCK Permeability: 0.00003150
Pgp-inhibitor: 0.292 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.93
30% Bioavailability (F30%): 0.912

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.074 Plasma Protein Binding (PPB): 98.91%
Volume Distribution (VD): 2.038 Fu: 0.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.091 CYP1A2-substrate: 0.206
CYP2C19-inhibitor: 0.497 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.208 CYP2C9-substrate: 0.829
CYP2D6-inhibitor: 0.46 CYP2D6-substrate: 0.132
CYP3A4-inhibitor: 0.672 CYP3A4-substrate: 0.167

ADMET: Excretion

Clearance (CL): 2.783 Half-life (T1/2): 0.374

ADMET: Toxicity

hERG Blockers: 0.437 Human Hepatotoxicity (H-HT): 0.074
Drug-inuced Liver Injury (DILI): 0.026 AMES Toxicity: 0.456
Rat Oral Acute Toxicity: 0.095 Maximum Recommended Daily Dose: 0.059
Skin Sensitization: 0.962 Carcinogencity: 0.228
Eye Corrosion: 0.007 Eye Irritation: 0.738
Respiratory Toxicity: 0.392
*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
ENC001648 0.716 D0OR6A 0.496
ENC001679 0.586 D0O1PH 0.495
ENC001670 0.586 D0O1TC 0.365
ENC001688 0.556 D07ILQ 0.363
ENC001680 0.556 D03NTJ 0.325
ENC001682 0.556 D05LQX 0.324
ENC000572 0.556 D0G2KD 0.322
ENC001540 0.556 D0Z5SM 0.321
ENC001657 0.556 D0P1RL 0.320
ENC001054 0.554 D0UE9X 0.313
*Note: the compound similarity was calculated by RDKIT.