Natural Product: ENC001294

NPs Basic Information

Download MOL File
Name
6-(1-Hydroxymethylvinyl)-4,8a-dimethyl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
Molecular Formula C15H22O2
IUPAC Name*
6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-1,3,5,6,7,8-hexahydronaphthalen-2-one
SMILES
CC1=C2CC(CCC2(CC(=O)C1)C)C(=C)CO
InChI
InChI=1S/C15H22O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h12,16H,2,4-9H2,1,3H3
InChIKey
ZQMDPUQDUUCMDK-UHFFFAOYSA-N
Synonyms
6-(1-Hydroxymethylvinyl)-4,8a-dimethyl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one; 6-[1-(Hydroxymethyl)vinyl]-4,8a-dimethyl-3,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone #
CAS NA
PubChem CID 564373
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: Sesquiterpenoids
          • Direct Parent: Eudesmane, isoeudesmane o

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: 234.33 ALogp: 2.0
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.738

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.6 MDCK Permeability: 0.00002040
Pgp-inhibitor: 0.021 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.982 Plasma Protein Binding (PPB): 68.53%
Volume Distribution (VD): 0.69 Fu: 31.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.032 CYP1A2-substrate: 0.502
CYP2C19-inhibitor: 0.101 CYP2C19-substrate: 0.858
CYP2C9-inhibitor: 0.052 CYP2C9-substrate: 0.367
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.665
CYP3A4-inhibitor: 0.101 CYP3A4-substrate: 0.361

ADMET: Excretion

Clearance (CL): 8.276 Half-life (T1/2): 0.689

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.34
Drug-inuced Liver Injury (DILI): 0.151 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.045 Maximum Recommended Daily Dose: 0.922
Skin Sensitization: 0.817 Carcinogencity: 0.898
Eye Corrosion: 0.087 Eye Irritation: 0.728
Respiratory Toxicity: 0.957
*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.