Natural Product: ENC004734

NPs Basic Information

Download MOL File
Name
3-(3,4-Dihydroxyphenyl)-4,6,8-trihydroxy-1H-isochromen-1-one-6-O-β-d-glucopyranoside
Molecular Formula C21H20O12
IUPAC Name*
3-(3,4-dihydroxyphenyl)-4,8-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyisochromen-1-one
SMILES
O=c1oc(-c2ccc(O)c(O)c2)c(O)c2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
InChI
InChI=1S/C21H20O12/c22-6-13-16(27)17(28)18(29)21(32-13)31-8-4-9-14(12(25)5-8)20(30)33-19(15(9)26)7-1-2-10(23)11(24)3-7/h1-5,13,16-18,21-29H,6H2
InChIKey
DCVJFIZWKZXWRM-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: Phenolic glycosides

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: 464.38 ALogp: -0.5
HBD: 8 HBA: 12
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 210.5 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.238

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.316 MDCK Permeability: 0.00001800
Pgp-inhibitor: 0.003 Pgp-substrate: 0.884
Human Intestinal Absorption (HIA): 0.824 20% Bioavailability (F20%): 0.391
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.022 Plasma Protein Binding (PPB): 90.24%
Volume Distribution (VD): 0.806 Fu: 11.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.092 CYP1A2-substrate: 0.029
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.047
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.159
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.168
CYP3A4-inhibitor: 0.039 CYP3A4-substrate: 0.008

ADMET: Excretion

Clearance (CL): 5.107 Half-life (T1/2): 0.771

ADMET: Toxicity

hERG Blockers: 0.124 Human Hepatotoxicity (H-HT): 0.215
Drug-inuced Liver Injury (DILI): 0.986 AMES Toxicity: 0.766
Rat Oral Acute Toxicity: 0.041 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.26 Carcinogencity: 0.167
Eye Corrosion: 0.003 Eye Irritation: 0.031
Respiratory Toxicity: 0.031
*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.