Natural Product: ENC000936

NPs Basic Information

Download MOL File
Name
Sulochrin
Molecular Formula C17H16O7
IUPAC Name*
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
SMILES
CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O
InChI
InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3
InChIKey
YJRLSCDUYLRBIZ-UHFFFAOYSA-N
Synonyms
Sulochrin; 519-57-3; Methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate; CHEBI:16159; 8NA53C271Z; Benzoic acid, 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxy-, methyl ester; m-Anisic acid, 5-hydroxy-2-(4-methyl-.gamma.-resorcyloyl)-, methyl ester; m-Anisic acid, 5-hydroxy-2-(4-methyl-gamma-resorcyloyl)-, methyl ester; UNII-8NA53C271Z; Sulochrin_120096; MLS000863634; CHEMBL61133; SCHEMBL233392; MEGxm0_000192; ACon0_000926; ACon1_000208; DTXSID80199860; HMS2268H19; ZINC895263; Sulochrin, >=98% (HPLC), solid; NCGC00180780-01; SMR000440729; HY-105713; CS-0026511; C00495; BRD-K94458351-001-01-5; Q27098405; methyl 2-(2,6-dihydroxy-4-methyl-benzoyl)-5-hydroxy-3-methoxy-benzoate; Methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate #
CAS 519-57-3
PubChem CID 160505
ChEMBL ID CHEMBL61133
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzophenones
          • Direct Parent: Benzophenones

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: 332.3 ALogp: 2.9
HBD: 3 HBA: 7
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 113.0 Aromatic Rings: 2
Heavy Atoms: 24 QED Weighted: 0.583

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.007 MDCK Permeability: 0.00001110
Pgp-inhibitor: 0.009 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.093 20% Bioavailability (F20%): 0.093
30% Bioavailability (F30%): 0.78

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.049 Plasma Protein Binding (PPB): 97.63%
Volume Distribution (VD): 0.504 Fu: 4.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.956 CYP1A2-substrate: 0.883
CYP2C19-inhibitor: 0.324 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.68 CYP2C9-substrate: 0.853
CYP2D6-inhibitor: 0.561 CYP2D6-substrate: 0.354
CYP3A4-inhibitor: 0.705 CYP3A4-substrate: 0.149

ADMET: Excretion

Clearance (CL): 13.727 Half-life (T1/2): 0.754

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.045
Drug-inuced Liver Injury (DILI): 0.94 AMES Toxicity: 0.656
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.852
Skin Sensitization: 0.197 Carcinogencity: 0.022
Eye Corrosion: 0.004 Eye Irritation: 0.936
Respiratory Toxicity: 0.119
*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.