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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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:

*Note: the compound similarity was calculated by RDKIT.