Natural Product: ENC001482

NPs Basic Information

Download MOL File
Name
Exophillic acid
Molecular Formula C38H56O12
IUPAC Name*
2-hydroxy-4-[4-hydroxy-2-nonyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-6-nonylbenzoic acid
SMILES
CCCCCCCCCC1=C(C(=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC3=CC(=C(C(=C3)O)C(=O)O)CCCCCCCCC
InChI
InChI=1S/C38H56O12/c1-3-5-7-9-11-13-15-17-24-19-26(40)21-29(49-38-35(44)34(43)33(42)30(23-39)50-38)32(24)37(47)48-27-20-25(31(36(45)46)28(41)22-27)18-16-14-12-10-8-6-4-2/h19-22,30,33-35,38-44H,3-18,23H2,1-2H3,(H,45,46)/t30-,33-,34+,35-,38-/m1/s1
InChIKey
GBXMNTLQBMLGFM-IHQQTPIISA-N
Synonyms
Exophillic acid; 2-hydroxy-4-[4-hydroxy-2-nonyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-6-nonylbenzoic acid; 2-hydroxy-4-[4-hydroxy-2-nonyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoyl]oxy-6-nonyl-benzoic acid; Benzoic acid, 2-(.beta.-D-glucopyranosyloxy)-4-hydroxy-6-nonyl-, 4-carboxy-3-hydroxy-5-nonylphenyl ester
CAS NA
PubChem CID 3008194
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Tannins
        • Subclass: Hydrolyzable tannins
          • Direct Parent: Hydrolyzable tannins

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: 704.8 ALogp: 9.7
HBD: 7 HBA: 12
Rotatable Bonds: 23 Lipinski's rule of five: Rejected
Polar Surface Area: 203.0 Aromatic Rings: 3
Heavy Atoms: 50 QED Weighted: 0.044

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.863 MDCK Permeability: 0.00001290
Pgp-inhibitor: 0.896 Pgp-substrate: 0.941
Human Intestinal Absorption (HIA): 0.922 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.022 Plasma Protein Binding (PPB): 99.99%
Volume Distribution (VD): 0.364 Fu: 0.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.247 CYP1A2-substrate: 0.083
CYP2C19-inhibitor: 0.073 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.191 CYP2C9-substrate: 0.332
CYP2D6-inhibitor: 0.873 CYP2D6-substrate: 0.11
CYP3A4-inhibitor: 0.084 CYP3A4-substrate: 0.002

ADMET: Excretion

Clearance (CL): 1.826 Half-life (T1/2): 0.593

ADMET: Toxicity

hERG Blockers: 0.49 Human Hepatotoxicity (H-HT): 0.193
Drug-inuced Liver Injury (DILI): 0.966 AMES Toxicity: 0.092
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.035
Skin Sensitization: 0.899 Carcinogencity: 0.023
Eye Corrosion: 0.003 Eye Irritation: 0.054
Respiratory Toxicity: 0.086
*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
ENC003312 0.722 D00STJ 0.375
ENC003334 0.448 D0T9TJ 0.302
ENC002894 0.444 D07ILQ 0.301
ENC004641 0.436 D06BQU 0.276
ENC005852 0.429 D00FGR 0.274
ENC004642 0.407 D0O1PH 0.273
ENC002672 0.401 D0P1RL 0.273
ENC002909 0.391 D0TC7C 0.273
ENC002194 0.391 D0I9HF 0.272
ENC005817 0.391 D00AOJ 0.272
*Note: the compound similarity was calculated by RDKIT.