Natural Product: ENC002301

NPs Basic Information

Download MOL File
Name
Sesquicineol-2-one
Molecular Formula C15H24O2
IUPAC Name*
1,3-dimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octan-6-one
SMILES
CC(=CCCC1(C2CCC(O1)(C(=O)C2)C)C)C
InChI
InChI=1S/C15H24O2/c1-11(2)6-5-8-14(3)12-7-9-15(4,17-14)13(16)10-12/h6,12H,5,7-10H2,1-4H3
InChIKey
IIQSZTVMBHAEKM-UHFFFAOYSA-N
Synonyms
Sesquicineol-2-one
CAS NA
PubChem CID 14610867
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxanes

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: 236.35 ALogp: 3.2
HBD: 0 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.681

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.611 MDCK Permeability: 0.00001940
Pgp-inhibitor: 0.779 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.136
30% Bioavailability (F30%): 0.382

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.852 Plasma Protein Binding (PPB): 92.55%
Volume Distribution (VD): 1.281 Fu: 8.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.045 CYP1A2-substrate: 0.628
CYP2C19-inhibitor: 0.293 CYP2C19-substrate: 0.94
CYP2C9-inhibitor: 0.072 CYP2C9-substrate: 0.166
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.326
CYP3A4-inhibitor: 0.205 CYP3A4-substrate: 0.739

ADMET: Excretion

Clearance (CL): 19.48 Half-life (T1/2): 0.62

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.804
Drug-inuced Liver Injury (DILI): 0.097 AMES Toxicity: 0.224
Rat Oral Acute Toxicity: 0.054 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.178 Carcinogencity: 0.879
Eye Corrosion: 0.059 Eye Irritation: 0.562
Respiratory Toxicity: 0.797
*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.