Natural Product: ENC002320

NPs Basic Information

Download MOL File
Name
Citreoisocoumarin
Molecular Formula C14H14O6
IUPAC Name*
6,8-dihydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]isochromen-1-one
SMILES
CC(=O)C[C@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O
InChI
InChI=1S/C14H14O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,9,16-18H,2,5H2,1H3/t9-/m1/s1
InChIKey
OSPHTXUUCFLMQA-SECBINFHSA-N
Synonyms
Citreoisocoumarin; (?)-Citreoisocoumarin; CHEMBL3086840; CHEBI:177816; 6,8-dihydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]isochromen-1-one; 6,8-Dihydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-1H-isochromen-1-one
CAS NA
PubChem CID 15071544
ChEMBL ID CHEMBL3086840
*Note: the IUPAC Name was collected from PubChem.
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

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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NPs Physi-Chem Properties

Molecular Weight: 278.26 ALogp: 1.1
HBD: 3 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 104.0 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.782

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.873 MDCK Permeability: 0.00000854
Pgp-inhibitor: 0.001 Pgp-substrate: 0.998
Human Intestinal Absorption (HIA): 0.021 20% Bioavailability (F20%): 0.945
30% Bioavailability (F30%): 0.972

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.059 Plasma Protein Binding (PPB): 67.69%
Volume Distribution (VD): 0.734 Fu: 34.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.816 CYP1A2-substrate: 0.752
CYP2C19-inhibitor: 0.075 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.27 CYP2C9-substrate: 0.922
CYP2D6-inhibitor: 0.032 CYP2D6-substrate: 0.461
CYP3A4-inhibitor: 0.081 CYP3A4-substrate: 0.162

ADMET: Excretion

Clearance (CL): 12.464 Half-life (T1/2): 0.877

ADMET: Toxicity

hERG Blockers: 0.046 Human Hepatotoxicity (H-HT): 0.145
Drug-inuced Liver Injury (DILI): 0.409 AMES Toxicity: 0.026
Rat Oral Acute Toxicity: 0.029 Maximum Recommended Daily Dose: 0.925
Skin Sensitization: 0.764 Carcinogencity: 0.032
Eye Corrosion: 0.131 Eye Irritation: 0.868
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.