Natural Product: ENC001749

NPs Basic Information

Download MOL File
Name
Pinselin
Molecular Formula C16H12O6
IUPAC Name*
methyl 2,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate
SMILES
CC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)C(=O)OC)O
InChI
InChI=1S/C16H12O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,17-18H,1-2H3
InChIKey
TWQNCGDOHUNFFU-UHFFFAOYSA-N
Synonyms
Pinselin; 476-53-9; 9H-Xanthene-1-carboxylic acid, 2,8-dihydroxy-6-methyl-9-oxo-, methyl ester; 65E7H52E97; UNII-65E7H52E97; CASSIOLLIN; CHEMBL4064859; CHEBI:68229; DTXSID10197213; Q27136722; Methyl 2,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate; Methyl 2,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate #
CAS 476-53-9
PubChem CID 5377796
ChEMBL ID CHEMBL4064859
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthones

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: 300.26 ALogp: 3.6
HBD: 2 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.529

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.869 MDCK Permeability: 0.00001230
Pgp-inhibitor: 0.005 Pgp-substrate: 0.344
Human Intestinal Absorption (HIA): 0.036 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.848

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.032 Plasma Protein Binding (PPB): 90.76%
Volume Distribution (VD): 0.614 Fu: 9.45%

ADMET: Metabolism

CYP1A2-inhibitor: 0.972 CYP1A2-substrate: 0.914
CYP2C19-inhibitor: 0.638 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.789 CYP2C9-substrate: 0.908
CYP2D6-inhibitor: 0.719 CYP2D6-substrate: 0.426
CYP3A4-inhibitor: 0.325 CYP3A4-substrate: 0.119

ADMET: Excretion

Clearance (CL): 2.392 Half-life (T1/2): 0.699

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.1
Drug-inuced Liver Injury (DILI): 0.95 AMES Toxicity: 0.584
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.616
Skin Sensitization: 0.758 Carcinogencity: 0.043
Eye Corrosion: 0.115 Eye Irritation: 0.98
Respiratory Toxicity: 0.135
*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.