Natural Product: ENC005110

NPs Basic Information

Download MOL File
Name
6,8-dihydroxy-3-(1′R, 2′R-dihydroxypropyl)-isocoumarin
Molecular Formula C12H12O6
IUPAC Name*
3-(1,2-dihydroxypropyl)-6,8-dihydroxyisochromen-1-one
SMILES
CC(O)C(O)c1cc2cc(O)cc(O)c2c(=O)o1
InChI
InChI=1S/C12H12O6/c1-5(13)11(16)9-3-6-2-7(14)4-8(15)10(6)12(17)18-9/h2-5,11,13-16H,1H3/t5-,11-/m1/s1
InChIKey
GECBVTPGYWLJDB-BLTYZCFWSA-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: Phenylpropanoids and poly
      • Class: Isocoumarins and derivati
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarins and derivati

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: 252.22 ALogp: 0.6
HBD: 4 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 111.1 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.635

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.225 MDCK Permeability: 0.00001130
Pgp-inhibitor: 0 Pgp-substrate: 0.957
Human Intestinal Absorption (HIA): 0.081 20% Bioavailability (F20%): 0.156
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.074 Plasma Protein Binding (PPB): 72.08%
Volume Distribution (VD): 0.83 Fu: 27.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.48 CYP1A2-substrate: 0.359
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.063 CYP2C9-substrate: 0.884
CYP2D6-inhibitor: 0.054 CYP2D6-substrate: 0.298
CYP3A4-inhibitor: 0.02 CYP3A4-substrate: 0.074

ADMET: Excretion

Clearance (CL): 5.898 Half-life (T1/2): 0.837

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.113
Drug-inuced Liver Injury (DILI): 0.743 AMES Toxicity: 0.045
Rat Oral Acute Toxicity: 0.035 Maximum Recommended Daily Dose: 0.162
Skin Sensitization: 0.333 Carcinogencity: 0.02
Eye Corrosion: 0.004 Eye Irritation: 0.147
Respiratory Toxicity: 0.089
*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.