Natural Product: ENC002284

NPs Basic Information

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Name
2-Hydroxyvertixanthone
Molecular Formula C15H10O6
IUPAC Name*
methyl 2,8-dihydroxy-9-oxoxanthene-1-carboxylate
SMILES
COC(=O)C1=C(C=CC2=C1C(=O)C3=C(C=CC=C3O2)O)O
InChI
InChI=1S/C15H10O6/c1-20-15(19)12-8(17)5-6-10-13(12)14(18)11-7(16)3-2-4-9(11)21-10/h2-6,16-17H,1H3
InChIKey
RHTSTEXCCXSDAD-UHFFFAOYSA-N
Synonyms
2-hydroxyvertixanthone; Hydroxyvertixanthone; CHEBI:68716; BS-1373; methyl 2,8-dihydroxy-9-oxoxanthene-1-carboxylate; methyl 2,8-dihydroxy-9-oxo-9H-xanthene-1-carboxylate; Q27137136
CAS NA
PubChem CID 14309394
ChEMBL ID NA
*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: 286.24 ALogp: 3.2
HBD: 2 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.527

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.889 MDCK Permeability: 0.00001460
Pgp-inhibitor: 0.005 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.025 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.936

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.06 Plasma Protein Binding (PPB): 92.35%
Volume Distribution (VD): 0.679 Fu: 10.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.98 CYP1A2-substrate: 0.829
CYP2C19-inhibitor: 0.582 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.75 CYP2C9-substrate: 0.934
CYP2D6-inhibitor: 0.758 CYP2D6-substrate: 0.396
CYP3A4-inhibitor: 0.417 CYP3A4-substrate: 0.113

ADMET: Excretion

Clearance (CL): 2.13 Half-life (T1/2): 0.713

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.123
Drug-inuced Liver Injury (DILI): 0.958 AMES Toxicity: 0.648
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.036
Skin Sensitization: 0.864 Carcinogencity: 0.268
Eye Corrosion: 0.118 Eye Irritation: 0.984
Respiratory Toxicity: 0.09
*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.