Natural Product: ENC003562

NPs Basic Information

Download MOL File
Name
(3R,4S)-3,6,8-trihydroxy-3-(hydroxymethyl)-4,5-dimethyl-4H-isochromen-1-one
Molecular Formula C12H14O6
IUPAC Name*
(3R,4S)-3,6,8-trihydroxy-3-(hydroxymethyl)-4,5-dimethyl-4H-isochromen-1-one
SMILES
C[C@H]1C2=C(C(=CC(=C2C(=O)O[C@]1(CO)O)O)O)C
InChI
InChI=1S/C12H14O6/c1-5-7(14)3-8(15)10-9(5)6(2)12(17,4-13)18-11(10)16/h3,6,13-15,17H,4H2,1-2H3/t6-,12-/m0/s1
InChIKey
AEEFUJJCLNUIMG-QTTZVWFDSA-N
Synonyms
CHEMBL4166106; Q57981745
CAS NA
PubChem CID 139033627
ChEMBL ID CHEMBL4166106
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Hydroxybenzoic acid deriv

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: 254.24 ALogp: 1.0
HBD: 4 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.551

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.243 MDCK Permeability: 0.00000439
Pgp-inhibitor: 0.001 Pgp-substrate: 0.552
Human Intestinal Absorption (HIA): 0.675 20% Bioavailability (F20%): 0.5
30% Bioavailability (F30%): 0.213

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.188 Plasma Protein Binding (PPB): 90.46%
Volume Distribution (VD): 0.879 Fu: 8.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.576 CYP1A2-substrate: 0.245
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.069
CYP2C9-inhibitor: 0.059 CYP2C9-substrate: 0.494
CYP2D6-inhibitor: 0.042 CYP2D6-substrate: 0.172
CYP3A4-inhibitor: 0.227 CYP3A4-substrate: 0.172

ADMET: Excretion

Clearance (CL): 11.627 Half-life (T1/2): 0.736

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.059
Drug-inuced Liver Injury (DILI): 0.824 AMES Toxicity: 0.464
Rat Oral Acute Toxicity: 0.016 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.241 Carcinogencity: 0.022
Eye Corrosion: 0.004 Eye Irritation: 0.764
Respiratory Toxicity: 0.154
*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.