Natural Product: ENC004713

NPs Basic Information

Download MOL File
Name
licanorin
Molecular Formula C15H14O5
IUPAC Name*
(3-hydroxy-5-methylphenyl)2,4-dihydroxy-6-methylbenzoate
SMILES
Cc1cc(O)cc(OC(=O)c2c(C)cc(O)cc2O)c1
InChI
InChI=1S/C15H14O5/c1-8-3-10(16)6-12(4-8)20-15(19)14-9(2)5-11(17)7-13(14)18/h3-7,16-18H,1-2H3
InChIKey
LRMGCIMCOOHPQA-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Depsides and depsidones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Depsides and depsidones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 274.27 ALogp: 2.6
HBD: 3 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.577

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.069 MDCK Permeability: 0.00001380
Pgp-inhibitor: 0.025 Pgp-substrate: 0.025
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.985
30% Bioavailability (F30%): 0.777

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.07 Plasma Protein Binding (PPB): 97.64%
Volume Distribution (VD): 0.48 Fu: 1.95%

ADMET: Metabolism

CYP1A2-inhibitor: 0.97 CYP1A2-substrate: 0.682
CYP2C19-inhibitor: 0.607 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.626 CYP2C9-substrate: 0.905
CYP2D6-inhibitor: 0.839 CYP2D6-substrate: 0.644
CYP3A4-inhibitor: 0.693 CYP3A4-substrate: 0.128

ADMET: Excretion

Clearance (CL): 14.004 Half-life (T1/2): 0.909

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.032
Drug-inuced Liver Injury (DILI): 0.316 AMES Toxicity: 0.135
Rat Oral Acute Toxicity: 0.349 Maximum Recommended Daily Dose: 0.942
Skin Sensitization: 0.943 Carcinogencity: 0.036
Eye Corrosion: 0.235 Eye Irritation: 0.977
Respiratory Toxicity: 0.596
*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.