Natural Product: ENC003334

NPs Basic Information

Download MOL File
Name
[(4S)-11-(3,5-dihydroxyphenyl)undecan-4-yl] 2-[(8S)-8-acetyloxyundecyl]-4,6-dihydroxybenzoate
Molecular Formula C37H56O8
IUPAC Name*
[(4S)-11-(3,5-dihydroxyphenyl)undecan-4-yl] 2-[(8S)-8-acetyloxyundecyl]-4,6-dihydroxybenzoate
SMILES
CCC[C@@H](CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O[C@@H](CCC)CCCCCCCC2=CC(=CC(=C2)O)O)OC(=O)C
InChI
InChI=1S/C37H56O8/c1-4-16-33(44-27(3)38)20-14-11-7-9-13-19-29-24-32(41)26-35(42)36(29)37(43)45-34(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-31(40)23-28/h22-26,33-34,39-42H,4-21H2,1-3H3/t33-,34-/m0/s1
InChIKey
LCCCZIASPPCLCU-HEVIKAOCSA-N
Synonyms
Integracin A; 224186-03-2
CAS NA
PubChem CID 124354153
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 alcohol esters
          • Direct Parent: Fatty alcohol 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: 628.8 ALogp: 11.4
HBD: 4 HBA: 8
Rotatable Bonds: 25 Lipinski's rule of five: Rejected
Polar Surface Area: 134.0 Aromatic Rings: 2
Heavy Atoms: 45 QED Weighted: 0.062

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.154 MDCK Permeability: 0.00001830
Pgp-inhibitor: 0.075 Pgp-substrate: 0.018
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.029 Plasma Protein Binding (PPB): 100.01%
Volume Distribution (VD): 1.209 Fu: 0.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.446 CYP1A2-substrate: 0.152
CYP2C19-inhibitor: 0.793 CYP2C19-substrate: 0.047
CYP2C9-inhibitor: 0.143 CYP2C9-substrate: 0.994
CYP2D6-inhibitor: 0.98 CYP2D6-substrate: 0.41
CYP3A4-inhibitor: 0.593 CYP3A4-substrate: 0.06

ADMET: Excretion

Clearance (CL): 6.223 Half-life (T1/2): 0.561

ADMET: Toxicity

hERG Blockers: 0.263 Human Hepatotoxicity (H-HT): 0.148
Drug-inuced Liver Injury (DILI): 0.162 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.001 Maximum Recommended Daily Dose: 0.982
Skin Sensitization: 0.968 Carcinogencity: 0.043
Eye Corrosion: 0.011 Eye Irritation: 0.712
Respiratory Toxicity: 0.489
*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
ENC002894 0.848 D0P1RL 0.313
ENC003312 0.546 D0T9TJ 0.310
ENC001482 0.448 D00MLW 0.288
ENC004818 0.406 D07ILQ 0.265
ENC004641 0.395 D0O1PH 0.263
ENC003972 0.390 D0MM8N 0.263
ENC004669 0.390 D00FGR 0.256
ENC003741 0.390 D00STJ 0.250
ENC001340 0.389 D0L5YV 0.246
ENC004673 0.386 D00AOJ 0.245
*Note: the compound similarity was calculated by RDKIT.