NPs Basic Information

Name
Dehydrofukinone
Molecular Formula C15H22O
IUPAC Name*
(4aR,5S)-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILES
C[C@H]1CCCC2=CC(=O)C(=C(C)C)C[C@]12C
InChI
InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11H,5-7,9H2,1-4H3/t11-,15+/m0/s1
InChIKey
DZOKWSREAZGFFC-XHDPSFHLSA-N
Synonyms
Dehydrofukinone; Isopetasan; 19598-45-9; 9,10-Dehydrofukinone; Fukinone, 9,10-dehydro-; FX7D1QL7L0; (4aR,5S)-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one; 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4a,5-dimethyl-3-(1-methylethylidene)-, (4ar-cis)-; UNII-FX7D1QL7L0; 3-DESOXYISOPETASOL; FUKINONE, DEHYDRO-; CHEMBL4279045; DTXSID50173258; EREMOPHILA-7(11),9-DIEN-8-ONE; Q27278243; 4a,5-Dimethyl-3-(1-methylethylidene)-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone #; 2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-4A,5-DIMETHYL-3-(1-METHYLETHYLIDENE)-, (4AR,5S)-
CAS 19598-45-9
PubChem CID 177072
ChEMBL ID CHEMBL4279045
*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: Eremophilane, 8,9-secoere

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: 218.33 ALogp: 4.1
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.54

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.627 MDCK Permeability: 0.00001300
Pgp-inhibitor: 0.986 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.913
30% Bioavailability (F30%): 0.591

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.069 Plasma Protein Binding (PPB): 94.15%
Volume Distribution (VD): 1.41 Fu: 5.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.925 CYP1A2-substrate: 0.907
CYP2C19-inhibitor: 0.84 CYP2C19-substrate: 0.919
CYP2C9-inhibitor: 0.527 CYP2C9-substrate: 0.576
CYP2D6-inhibitor: 0.862 CYP2D6-substrate: 0.49
CYP3A4-inhibitor: 0.429 CYP3A4-substrate: 0.518

ADMET: Excretion

Clearance (CL): 6.322 Half-life (T1/2): 0.704

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.542
Drug-inuced Liver Injury (DILI): 0.152 AMES Toxicity: 0.031
Rat Oral Acute Toxicity: 0.281 Maximum Recommended Daily Dose: 0.662
Skin Sensitization: 0.934 Carcinogencity: 0.792
Eye Corrosion: 0.646 Eye Irritation: 0.82
Respiratory Toxicity: 0.972
*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.