NPs Basic Information

Name
4-Hydroxyvertixanthone
Molecular Formula C16H12O6
IUPAC Name*
methyl 3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate
SMILES
CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)C(=O)OC)O)O
InChI
InChI=1S/C16H12O6/c1-7-3-10(18)14-11(4-7)22-12-6-8(17)5-9(16(20)21-2)13(12)15(14)19/h3-6,17-18H,1-2H3
InChIKey
MJOGVUMPZLEYIH-UHFFFAOYSA-N
Synonyms
4-Hydroxyvertixanthone; 85003-85-6; W4KJT6YJP8; methyl 3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate; Methyl 1,6-dihydroxy-3-methylxanthone-8-carboxylate; methyl 3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate; 9H-Xanthene-1-carboxylic acid, 3,8-dihydroxy-6-methyl-9-oxo-, methyl ester; starbld0013141; UNII-W4KJT6YJP8; MEGxm0_000397; CHEMBL4529229; ACon0_000932; CHEBI:68288; ZINC13335396; Q27136784; 3,8-Dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid methyl ester; Methyl 3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate_120100
CAS 85003-85-6
PubChem CID 23786313
ChEMBL ID CHEMBL4529229
*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: 3.0
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: -4.864 MDCK Permeability: 0.00001310
Pgp-inhibitor: 0.002 Pgp-substrate: 0.915
Human Intestinal Absorption (HIA): 0.03 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.917

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.035 Plasma Protein Binding (PPB): 88.90%
Volume Distribution (VD): 0.747 Fu: 10.48%

ADMET: Metabolism

CYP1A2-inhibitor: 0.971 CYP1A2-substrate: 0.907
CYP2C19-inhibitor: 0.62 CYP2C19-substrate: 0.064
CYP2C9-inhibitor: 0.776 CYP2C9-substrate: 0.925
CYP2D6-inhibitor: 0.765 CYP2D6-substrate: 0.426
CYP3A4-inhibitor: 0.467 CYP3A4-substrate: 0.099

ADMET: Excretion

Clearance (CL): 3.931 Half-life (T1/2): 0.815

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.049
Drug-inuced Liver Injury (DILI): 0.859 AMES Toxicity: 0.351
Rat Oral Acute Toxicity: 0.017 Maximum Recommended Daily Dose: 0.885
Skin Sensitization: 0.646 Carcinogencity: 0.018
Eye Corrosion: 0.072 Eye Irritation: 0.963
Respiratory Toxicity: 0.219
*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.