Natural Product: ENC001467

NPs Basic Information

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Name
Nerylacetone
Molecular Formula C13H22O
IUPAC Name*
(5Z)-6,10-dimethylundeca-5,9-dien-2-one
SMILES
CC(=CCC/C(=C\CCC(=O)C)/C)C
InChI
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9-
InChIKey
HNZUNIKWNYHEJJ-XFXZXTDPSA-N
Synonyms
Nerylacetone; cis-Geranylacetone; 3879-26-3; (5Z)-6,10-dimethylundeca-5,9-dien-2-one; (Z)-Geranylacetone; (E)-geranyl acetone; (Z)-6,10-dimethylundeca-5,9-dien-2-one; KZ9PY9FK2P; 5,9-Undecadien-2-one, 6,10-dimethyl-, (Z)-; 5,9-Undecadien-2-one,6,10-dimethyl-, (5Z)-; 5,9-Undecadien-2-one, 6,10-dimethyl-, cis-; 5,9-Undecadien-2-one, 6,10-dimethyl-,(Z)-; 6,10-Dimethylundecadien-2-one; geranylaceton; Geranyl-Acetone; 6,10-dimethyl-5,9-undecadiene-2-one; 6,10-Dimethylundeca-5,9-dien-2-one; (5E)-6,10-Dimethyl-5,9-undecadien-2-one; UNII-KZ9PY9FK2P; SCHEMBL790270; FEMA 3542; 6,10-Dimethyl-Undecadien-2-one; 68228-05-7; ZINC15121415; AKOS024307561; cis-6,10-dimethyl-5,9-undecadien-2-one; trans-2,6-Dimethyl-2,6-undecadien-2-one; (E)-6,10-dimethyl-5,9- undecadien-2-one; 6,10-Dimethyl-(5E)-5,9-Undecadien-2-one; 6,10-dimethyl-5,9-undecadien-2-one, (E); (5Z)-6,10-dimethyl-undeca-5,9-dien-2-one; F73615; (5Z)-6,10-Dimethyl-5,9-undecadien-2-one #; Q67879718
CAS 3879-26-3
PubChem CID 1713001
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Acyclic monoterpenoids

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: 194.31 ALogp: 3.7
HBD: 0 HBA: 1
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.562

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.589 MDCK Permeability: 0.00002040
Pgp-inhibitor: 0.802 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.992
30% Bioavailability (F30%): 0.831

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.959 Plasma Protein Binding (PPB): 96.94%
Volume Distribution (VD): 2.34 Fu: 3.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.669 CYP1A2-substrate: 0.735
CYP2C19-inhibitor: 0.297 CYP2C19-substrate: 0.861
CYP2C9-inhibitor: 0.121 CYP2C9-substrate: 0.938
CYP2D6-inhibitor: 0.046 CYP2D6-substrate: 0.851
CYP3A4-inhibitor: 0.054 CYP3A4-substrate: 0.198

ADMET: Excretion

Clearance (CL): 11.109 Half-life (T1/2): 0.845

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.884
Drug-inuced Liver Injury (DILI): 0.034 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.009 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.862 Carcinogencity: 0.326
Eye Corrosion: 0.868 Eye Irritation: 0.976
Respiratory Toxicity: 0.016
*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.