Natural Product: ENC006072

NPs Basic Information

Download MOL File
Name
Alternate B
Molecular Formula C14H14O7
IUPAC Name*
methyl2-(8-hydroxy-6-methoxy-3-methyl-1,4-dioxoisochromen-3-yl)acetate
SMILES
COC(=O)CC1(C)OC(=O)c2c(O)cc(OC)cc2C1=O
InChI
InChI=1S/C14H14O7/c1-14(6-10(16)20-3)12(17)8-4-7(19-2)5-9(15)11(8)13(18)21-14/h4-5,15H,6H2,1-3H3
InChIKey
BSHDGCXWOZFMRM-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: 2-benzopyrans
          • Direct Parent: 2-benzopyrans

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: 294.26 ALogp: 1.1
HBD: 1 HBA: 7
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 99.1 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.844

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.77 MDCK Permeability: 0.00003510
Pgp-inhibitor: 0.017 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.179 20% Bioavailability (F20%): 0.055
30% Bioavailability (F30%): 0.981

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.755 Plasma Protein Binding (PPB): 57.47%
Volume Distribution (VD): 0.789 Fu: 31.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.873 CYP1A2-substrate: 0.812
CYP2C19-inhibitor: 0.283 CYP2C19-substrate: 0.463
CYP2C9-inhibitor: 0.229 CYP2C9-substrate: 0.697
CYP2D6-inhibitor: 0.123 CYP2D6-substrate: 0.309
CYP3A4-inhibitor: 0.68 CYP3A4-substrate: 0.264

ADMET: Excretion

Clearance (CL): 10.078 Half-life (T1/2): 0.817

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.078
Drug-inuced Liver Injury (DILI): 0.792 AMES Toxicity: 0.034
Rat Oral Acute Toxicity: 0.015 Maximum Recommended Daily Dose: 0.06
Skin Sensitization: 0.066 Carcinogencity: 0.018
Eye Corrosion: 0.004 Eye Irritation: 0.136
Respiratory Toxicity: 0.095
*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.