Natural Product: ENC004963

NPs Basic Information

Download MOL File
Name
Talaketides C
Molecular Formula C15H24O5
IUPAC Name*
(4,6-dimethoxy-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)2-methylbutanoate
SMILES
CCC(C)C(=O)OC1(C)C(=O)C(C)=C(OC)CC1OC
InChI
InChI=1S/C15H24O5/c1-7-9(2)14(17)20-15(4)12(19-6)8-11(18-5)10(3)13(15)16/h9,12H,7-8H2,1-6H3/t9-,12+,15+/m0/s1
InChIKey
RCKOGKAEFJRERK-TURKWSHLSA-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: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: Fatty acid esters

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: 284.35 ALogp: 2.2
HBD: 0 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 61.8 Aromatic Rings: 1
Heavy Atoms: 20 QED Weighted: 0.726

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.605 MDCK Permeability: 0.00002160
Pgp-inhibitor: 0.993 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.887
30% Bioavailability (F30%): 0.97

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.969 Plasma Protein Binding (PPB): 56.85%
Volume Distribution (VD): 0.753 Fu: 52.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.027 CYP1A2-substrate: 0.421
CYP2C19-inhibitor: 0.057 CYP2C19-substrate: 0.885
CYP2C9-inhibitor: 0.011 CYP2C9-substrate: 0.044
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.126
CYP3A4-inhibitor: 0.245 CYP3A4-substrate: 0.667

ADMET: Excretion

Clearance (CL): 9.97 Half-life (T1/2): 0.332

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.639
Drug-inuced Liver Injury (DILI): 0.427 AMES Toxicity: 0.036
Rat Oral Acute Toxicity: 0.072 Maximum Recommended Daily Dose: 0.027
Skin Sensitization: 0.416 Carcinogencity: 0.047
Eye Corrosion: 0.004 Eye Irritation: 0.026
Respiratory Toxicity: 0.116
*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.