Natural Product: ENC004799

NPs Basic Information

Download MOL File
Name
(R)-2,3-dihydro-2,5-dihydroxy-2-methylchromen-4-one
Molecular Formula C9H14O4
IUPAC Name*
methyl2,4-dihydroxy-6-methylcyclohexene-1-carboxylate
SMILES
COC(=O)C1=C(O)CC(O)CC1C
InChI
InChI=1S/C9H14O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h5-6,10-11H,3-4H2,1-2H3
InChIKey
XPEZPTJDFINTRS-UHFFFAOYSA-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: Organic acids and derivat
      • Class: Vinylogous acids
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Vinylogous acids

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: 186.21 ALogp: 0.8
HBD: 2 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.603

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.498 MDCK Permeability: 0.00045690
Pgp-inhibitor: 0 Pgp-substrate: 0.085
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.03

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.544 Plasma Protein Binding (PPB): 18.21%
Volume Distribution (VD): 0.947 Fu: 78.51%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.632
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.872
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.114
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.217
CYP3A4-inhibitor: 0.014 CYP3A4-substrate: 0.383

ADMET: Excretion

Clearance (CL): 9.327 Half-life (T1/2): 0.891

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.341
Drug-inuced Liver Injury (DILI): 0.317 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.133 Maximum Recommended Daily Dose: 0.097
Skin Sensitization: 0.074 Carcinogencity: 0.036
Eye Corrosion: 0.169 Eye Irritation: 0.574
Respiratory Toxicity: 0.04
*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.