Natural Product: ENC002109

NPs Basic Information

Download MOL File
Name
Chloroisosulochrin
Molecular Formula C17H15ClO7
IUPAC Name*
methyl 4-chloro-2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
SMILES
CC1=CC(=C(C(=C1)O)C(=O)C2=C(C(=C(C=C2C(=O)OC)OC)Cl)O)O
InChI
InChI=1S/C17H15ClO7/c1-7-4-9(19)13(10(20)5-7)15(21)12-8(17(23)25-3)6-11(24-2)14(18)16(12)22/h4-6,19-20,22H,1-3H3
InChIKey
OBRJGCZFPGAOSK-UHFFFAOYSA-N
Synonyms
Chloroisosulochrin; methyl 4-chloro-2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
CAS NA
PubChem CID 11100659
ChEMBL ID NA
*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: 366.7 ALogp: 3.6
HBD: 3 HBA: 7
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 113.0 Aromatic Rings: 2
Heavy Atoms: 25 QED Weighted: 0.559

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.025 MDCK Permeability: 0.00001300
Pgp-inhibitor: 0.042 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.104 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.089

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.013 Plasma Protein Binding (PPB): 100.78%
Volume Distribution (VD): 0.313 Fu: 1.74%

ADMET: Metabolism

CYP1A2-inhibitor: 0.921 CYP1A2-substrate: 0.921
CYP2C19-inhibitor: 0.552 CYP2C19-substrate: 0.066
CYP2C9-inhibitor: 0.818 CYP2C9-substrate: 0.703
CYP2D6-inhibitor: 0.438 CYP2D6-substrate: 0.239
CYP3A4-inhibitor: 0.387 CYP3A4-substrate: 0.153

ADMET: Excretion

Clearance (CL): 11.076 Half-life (T1/2): 0.532

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.068
Drug-inuced Liver Injury (DILI): 0.951 AMES Toxicity: 0.503
Rat Oral Acute Toxicity: 0.038 Maximum Recommended Daily Dose: 0.868
Skin Sensitization: 0.282 Carcinogencity: 0.037
Eye Corrosion: 0.003 Eye Irritation: 0.93
Respiratory Toxicity: 0.213
*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.