Natural Product: ENC006013

NPs Basic Information

Download MOL File
Name
9H-Xanthen-9-one,3-hydroxy-3,6-dimethoxy-8-methyl
Molecular Formula C16H14O5
IUPAC Name*
6-hydroxy-3,8-dimethoxy-1-methylxanthen-9-one
SMILES
COc1cc(C)c2c(=O)c3c(OC)cc(O)cc3oc2c1
InChI
InChI=1S/C16H14O5/c1-8-4-10(19-2)7-13-14(8)16(18)15-11(20-3)5-9(17)6-12(15)21-13/h4-7,17H,1-3H3
InChIKey
OOBUSGFXVKYXAB-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 286.28 ALogp: 3.0
HBD: 1 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 68.9 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.726

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.861 MDCK Permeability: 0.00001730
Pgp-inhibitor: 0.003 Pgp-substrate: 0.926
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.234

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.029 Plasma Protein Binding (PPB): 88.99%
Volume Distribution (VD): 1.017 Fu: 11.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.968 CYP1A2-substrate: 0.968
CYP2C19-inhibitor: 0.795 CYP2C19-substrate: 0.335
CYP2C9-inhibitor: 0.663 CYP2C9-substrate: 0.939
CYP2D6-inhibitor: 0.788 CYP2D6-substrate: 0.926
CYP3A4-inhibitor: 0.611 CYP3A4-substrate: 0.196

ADMET: Excretion

Clearance (CL): 5.63 Half-life (T1/2): 0.627

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.187
Drug-inuced Liver Injury (DILI): 0.871 AMES Toxicity: 0.481
Rat Oral Acute Toxicity: 0.096 Maximum Recommended Daily Dose: 0.858
Skin Sensitization: 0.57 Carcinogencity: 0.028
Eye Corrosion: 0.251 Eye Irritation: 0.982
Respiratory Toxicity: 0.53
*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.