Natural Product: ENC003046

NPs Basic Information

Download MOL File
Name
(4R,5R,6S)-3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one
Molecular Formula C7H10O5
IUPAC Name*
(4R,5R,6S)-3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one
SMILES
CC1=C([C@@H]([C@H]([C@@H](C1=O)O)O)O)O
InChI
InChI=1S/C7H10O5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h5-8,10-12H,1H3/t5-,6+,7+/m0/s1
InChIKey
KUMBPQQUJPNQLZ-RRKCRQDMSA-N
Synonyms
73864-00-3; Terremutin hydrate; (4R,5R,6S)-3,4,5,6-Tetrahydroxy-2-methyl-2-cyclohexen-1-one
CAS NA
PubChem CID 90475719
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Cyclohexenones

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: 174.15 ALogp: -2.0
HBD: 4 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 98.0 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.379

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.324 MDCK Permeability: 0.00126662
Pgp-inhibitor: 0 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.588 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.107

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.904 Plasma Protein Binding (PPB): 27.59%
Volume Distribution (VD): 0.299 Fu: 56.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.085
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.123
CYP2C9-inhibitor: 0.001 CYP2C9-substrate: 0.411
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.142
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.059

ADMET: Excretion

Clearance (CL): 1.739 Half-life (T1/2): 0.567

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.049
Drug-inuced Liver Injury (DILI): 0.515 AMES Toxicity: 0.067
Rat Oral Acute Toxicity: 0.047 Maximum Recommended Daily Dose: 0.006
Skin Sensitization: 0.091 Carcinogencity: 0.015
Eye Corrosion: 0.003 Eye Irritation: 0.065
Respiratory Toxicity: 0.267
*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.