Natural Product: ENC002653

NPs Basic Information

Download MOL File
Name
globosumone C
Molecular Formula C13H16O7
IUPAC Name*
[(3S,4S)-3,4-dihydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate
SMILES
CC1=CC(=CC(=C1C(=O)OCC(=O)[C@H]([C@H](C)O)O)O)O
InChI
InChI=1S/C13H16O7/c1-6-3-8(15)4-9(16)11(6)13(19)20-5-10(17)12(18)7(2)14/h3-4,7,12,14-16,18H,5H2,1-2H3/t7-,12-/m0/s1
InChIKey
QKZBVIRYEJQQDG-MADCSZMMSA-N
Synonyms
globosumone C; CHEBI:68707; CHEMBL507850; 2'-oxo-3'R,4'S-dihydroxypentyl orsellinate; Q27137128; (3S,4S)-3,4-dihydroxy-2-oxopentyl 2,4-dihydroxy-6-methylbenzoate
CAS NA
PubChem CID 44583956
ChEMBL ID CHEMBL507850
*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: p-Hydroxybenzoic acid alk

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: 284.26 ALogp: 0.9
HBD: 4 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 124.0 Aromatic Rings: 1
Heavy Atoms: 20 QED Weighted: 0.573

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.325 MDCK Permeability: 0.00000530
Pgp-inhibitor: 0.001 Pgp-substrate: 0.962
Human Intestinal Absorption (HIA): 0.026 20% Bioavailability (F20%): 0.299
30% Bioavailability (F30%): 0.043

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.424 Plasma Protein Binding (PPB): 77.86%
Volume Distribution (VD): 0.659 Fu: 27.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.486 CYP1A2-substrate: 0.09
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.013 CYP2C9-substrate: 0.753
CYP2D6-inhibitor: 0.048 CYP2D6-substrate: 0.218
CYP3A4-inhibitor: 0.037 CYP3A4-substrate: 0.106

ADMET: Excretion

Clearance (CL): 14.272 Half-life (T1/2): 0.947

ADMET: Toxicity

hERG Blockers: 0.08 Human Hepatotoxicity (H-HT): 0.075
Drug-inuced Liver Injury (DILI): 0.3 AMES Toxicity: 0.117
Rat Oral Acute Toxicity: 0.008 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.203 Carcinogencity: 0.023
Eye Corrosion: 0.004 Eye Irritation: 0.231
Respiratory Toxicity: 0.065
*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.