Natural Product: ENC003515

NPs Basic Information

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Name
(2R,3S)-3-hydroxy-2-methyl-5-[(2S,3S)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
Molecular Formula C9H12O4
IUPAC Name*
(2R,3S)-3-hydroxy-2-methyl-5-[(2R,3S)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
SMILES
C[C@@H]1[C@H](C=C(C(=O)O1)[C@@H]2[C@@H](O2)C)O
InChI
InChI=1S/C9H12O4/c1-4-7(10)3-6(9(11)13-4)8-5(2)12-8/h3-5,7-8,10H,1-2H3/t4-,5+,7+,8+/m1/s1
InChIKey
RCAULRNMJFUWRP-ZILMGAKASA-N
Synonyms
Aspyrone; (2R,3S)-3-hydroxy-2-methyl-5-[(2S,3S)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one; 17398-00-4; (5S,6R)-5-Hydroxy-6-methyl-3-((2S,3S)-3-methyl-oxiran-2-yl)-5,6-dihydro-2H-pyran-2-one
CAS NA
PubChem CID 135921651
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Dihydropyranones

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: 184.19 ALogp: -0.1
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 59.1 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.473

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.55 MDCK Permeability: 0.00004280
Pgp-inhibitor: 0.005 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.078

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.952 Plasma Protein Binding (PPB): 21.39%
Volume Distribution (VD): 0.926 Fu: 84.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.029 CYP1A2-substrate: 0.6
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.776
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.086
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.384
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.272

ADMET: Excretion

Clearance (CL): 13.249 Half-life (T1/2): 0.779

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.183
Drug-inuced Liver Injury (DILI): 0.813 AMES Toxicity: 0.123
Rat Oral Acute Toxicity: 0.233 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.333 Carcinogencity: 0.771
Eye Corrosion: 0.876 Eye Irritation: 0.743
Respiratory Toxicity: 0.16
*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.