Natural Product: ENC003105

NPs Basic Information

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Name
Deacetylmycoepoxydiene
Molecular Formula C14H16O4
IUPAC Name*
(2R,3R)-3-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one
SMILES
C[C@H]1[C@@H]2C=CC=C[C@H]([C@H]1[C@@H]3[C@@H](C=CC(=O)O3)O)O2
InChI
InChI=1S/C14H16O4/c1-8-10-4-2-3-5-11(17-10)13(8)14-9(15)6-7-12(16)18-14/h2-11,13-15H,1H3/t8-,9+,10-,11+,13-,14-/m0/s1
InChIKey
RTPJTLADTXRGCF-OMVNPZBFSA-N
Synonyms
Deacetylmycoepoxydiene; Deacetyl-mycoepoxydiene; PRX7MHV58V; (5S,6S)-5,6-Dihydro-5-hydroxy-6-((1R,6S,7R,8S)-8-methyl-9-oxabicyclo(4.2.1)nona-2,4-dien-7-yl)-2H-pyran-2-one; 926925-11-3; H-Pyran-2-one, 5,6-dihydro-5-hydroxy-6-((1R,6S,7R,8S)-8-methyl-9-oxabicyclo(4.2.1)nona-2,4-dien-7-yl)-, (5S,6S)-; UNII-PRX7MHV58V; 5,6-Dihydro-5beta-hydroxy-6beta-(8alpha-methyl-2alpha,7alpha-epoxycycloocta-3,5-diene-1alpha-yl)-2H-pyran-2-one
CAS 926925-11-3
PubChem CID 91885623
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: 248.27 ALogp: 1.4
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 3
Heavy Atoms: 18 QED Weighted: 0.713

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.721 MDCK Permeability: 0.00001950
Pgp-inhibitor: 0.014 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.969 Plasma Protein Binding (PPB): 60.23%
Volume Distribution (VD): 1.714 Fu: 21.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.2 CYP1A2-substrate: 0.065
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.355
CYP2C9-inhibitor: 0.046 CYP2C9-substrate: 0.082
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.208
CYP3A4-inhibitor: 0.214 CYP3A4-substrate: 0.42

ADMET: Excretion

Clearance (CL): 9.973 Half-life (T1/2): 0.879

ADMET: Toxicity

hERG Blockers: 0.206 Human Hepatotoxicity (H-HT): 0.376
Drug-inuced Liver Injury (DILI): 0.258 AMES Toxicity: 0.518
Rat Oral Acute Toxicity: 0.427 Maximum Recommended Daily Dose: 0.946
Skin Sensitization: 0.354 Carcinogencity: 0.099
Eye Corrosion: 0.005 Eye Irritation: 0.025
Respiratory Toxicity: 0.394
*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.