Natural Product: ENC002375

NPs Basic Information

Download MOL File
Name
Isosulochrin
Molecular Formula C17H16O7
IUPAC Name*
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
SMILES
CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2O)OC)C(=O)OC)O
InChI
InChI=1S/C17H16O7/c1-8-4-11(18)15(12(19)5-8)16(21)14-10(17(22)24-3)6-9(23-2)7-13(14)20/h4-7,18-20H,1-3H3
InChIKey
XKIBNYJGNBTYMP-UHFFFAOYSA-N
Synonyms
Isosulochrin; O8CBB83PPJ; 77282-68-9; methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate; Methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybe..; Benzoic acid, 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxy-, methyl ester; UNII-O8CBB83PPJ; MLS000877019; MEGxm0_000016; CHEMBL1387766; ACon0_000933; ACon1_000868; DTXSID501346187; HMS2269B13; ZINC13660257; NCGC00169280-01; SMR000440672; BRD-K50598371-001-01-6; Q27285475; Methy 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate; NCGC00169280-03!methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
CAS 77282-68-9
PubChem CID 16681742
ChEMBL ID CHEMBL1387766
*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

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: 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: -5.086 MDCK Permeability: 0.00001240
Pgp-inhibitor: 0.013 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.098 20% Bioavailability (F20%): 0.034
30% Bioavailability (F30%): 0.82

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.033 Plasma Protein Binding (PPB): 98.77%
Volume Distribution (VD): 0.394 Fu: 2.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.949 CYP1A2-substrate: 0.916
CYP2C19-inhibitor: 0.435 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.696 CYP2C9-substrate: 0.825
CYP2D6-inhibitor: 0.529 CYP2D6-substrate: 0.351
CYP3A4-inhibitor: 0.664 CYP3A4-substrate: 0.141

ADMET: Excretion

Clearance (CL): 11.79 Half-life (T1/2): 0.582

ADMET: Toxicity

hERG Blockers: 0.037 Human Hepatotoxicity (H-HT): 0.049
Drug-inuced Liver Injury (DILI): 0.95 AMES Toxicity: 0.732
Rat Oral Acute Toxicity: 0.032 Maximum Recommended Daily Dose: 0.856
Skin Sensitization: 0.288 Carcinogencity: 0.028
Eye Corrosion: 0.004 Eye Irritation: 0.943
Respiratory Toxicity: 0.147
*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
ENC005979 0.795 D07MGA 0.289
ENC000936 0.778 D06GCK 0.279
ENC004806 0.770 D04AIT 0.271
ENC002109 0.711 D0Y7PG 0.269
ENC002663 0.634 D00KRE 0.265
ENC005169 0.628 D0B0AX 0.263
ENC002461 0.618 D04OSE 0.260
ENC002468 0.617 D0R1RS 0.255
ENC005978 0.617 D0K8KX 0.253
ENC005170 0.612 D0A1DH 0.252
*Note: the compound similarity was calculated by RDKIT.