Natural Product: ENC002894

NPs Basic Information

Download MOL File
Name
Integracin B
Molecular Formula C35H54O7
IUPAC Name*
[(4R)-11-(3,5-dihydroxyphenyl)undecan-4-yl] 2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]benzoate
SMILES
CCC[C@H](CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O[C@H](CCC)CCCCCCCC2=CC(=CC(=C2)O)O)O
InChI
InChI=1S/C35H54O7/c1-3-15-28(36)19-13-9-6-8-12-18-27-23-31(39)25-33(40)34(27)35(41)42-32(16-4-2)20-14-10-5-7-11-17-26-21-29(37)24-30(38)22-26/h21-25,28,32,36-40H,3-20H2,1-2H3/t28-,32-/m1/s1
InChIKey
IKNYNBVDLOWJFN-AKGWNBJDSA-N
Synonyms
Integracin B; 224186-05-4; (4R)-11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]benzoate; 2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]-benzoic acid, (1R)-8-(3,5-dihydroxyphenyl)-1-propyloctyl ester; CHEBI:66077; DTXSID101122052; HY-N7330; CS-0113365; Q27134589; (1R)-8-(3,5-Dihydroxyphenyl)-1-propyloctyl 2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]benzoate; [(4R)-11-(3,5-dihydroxyphenyl)undecan-4-yl] 2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]benzoate
CAS 224186-05-4
PubChem CID 70678748
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: p-Hydroxybenzoic acid alk

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: 586.8 ALogp: 10.8
HBD: 5 HBA: 7
Rotatable Bonds: 23 Lipinski's rule of five: Rejected
Polar Surface Area: 127.0 Aromatic Rings: 2
Heavy Atoms: 42 QED Weighted: 0.064

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.654 MDCK Permeability: 0.00002370
Pgp-inhibitor: 0.055 Pgp-substrate: 0.751
Human Intestinal Absorption (HIA): 0.024 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.027 Plasma Protein Binding (PPB): 100.13%
Volume Distribution (VD): 1.425 Fu: 0.51%

ADMET: Metabolism

CYP1A2-inhibitor: 0.585 CYP1A2-substrate: 0.173
CYP2C19-inhibitor: 0.824 CYP2C19-substrate: 0.051
CYP2C9-inhibitor: 0.152 CYP2C9-substrate: 0.995
CYP2D6-inhibitor: 0.97 CYP2D6-substrate: 0.185
CYP3A4-inhibitor: 0.385 CYP3A4-substrate: 0.025

ADMET: Excretion

Clearance (CL): 8.392 Half-life (T1/2): 0.699

ADMET: Toxicity

hERG Blockers: 0.386 Human Hepatotoxicity (H-HT): 0.315
Drug-inuced Liver Injury (DILI): 0.034 AMES Toxicity: 0.03
Rat Oral Acute Toxicity: 0.003 Maximum Recommended Daily Dose: 0.986
Skin Sensitization: 0.971 Carcinogencity: 0.02
Eye Corrosion: 0.019 Eye Irritation: 0.926
Respiratory Toxicity: 0.492
*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
ENC003334 0.848 D0P1RL 0.331
ENC003312 0.544 D0T9TJ 0.309
ENC001482 0.444 D07ILQ 0.281
ENC004818 0.432 D0O1PH 0.278
ENC003741 0.425 D0L5YV 0.265
ENC004669 0.425 D00MLW 0.263
ENC004668 0.417 D00AOJ 0.259
ENC001340 0.412 D00STJ 0.254
ENC004673 0.409 D00FGR 0.253
ENC004667 0.402 D0MM8N 0.252
*Note: the compound similarity was calculated by RDKIT.