Natural Product: ENC002262

NPs Basic Information

Download MOL File
Name
Cyclopropa[d]naphthalen-3(1H)-one, octahydro-2,4a,8,8-tetramethyl-, (1aS,2S,4aS,8aS)-
Molecular Formula C15H24O
IUPAC Name*
(1aS,2S,4aS,8aS)-2,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-3-one
SMILES
C[C@H]1[C@@H]2C[C@]23[C@@](CCCC3(C)C)(CC1=O)C
InChI
InChI=1S/C15H24O/c1-10-11-8-15(11)13(2,3)6-5-7-14(15,4)9-12(10)16/h10-11H,5-9H2,1-4H3/t10-,11-,14-,15-/m0/s1
InChIKey
LFWRAJWJODKLTN-GVARAGBVSA-N
Synonyms
3-Thujopsanone; 25966-79-4; Cyclopropa[d]naphthalen-3(1H)-one, octahydro-2,4a,8,8-tetramethyl-, (1aS,2S,4aS,8aS)-; Cyclopropa(d)naphthalen-3(1H)-one, octahydro-2,4a,8,8-tetramethyl-, (1aS,2S,4aS,8aS)-; (-)-Thujopsanone; EINECS 247-381-1; SCHEMBL20024360; DTXSID70885321; Q67879579; (1aS,8aS)-Octahydro-2alpha,4abeta,8,8-tetramethylcyclopropa[d]naphthalen-3(1H)-one; (1AS-(1aalpha,2alpha,4abeta,8aR*))-octahydro-2,4a,8,8-tetramethylcyclopropa(d)naphthalen-3(1H)-one
CAS 25966-79-4
PubChem CID 13893399
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: Sesquiterpenoids

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: 220.35 ALogp: 4.2
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 3
Heavy Atoms: 16 QED Weighted: 0.588

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.745 MDCK Permeability: 0.00001830
Pgp-inhibitor: 0.035 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.177
30% Bioavailability (F30%): 0.849

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.842 Plasma Protein Binding (PPB): 79.60%
Volume Distribution (VD): 1.085 Fu: 29.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.151 CYP1A2-substrate: 0.693
CYP2C19-inhibitor: 0.281 CYP2C19-substrate: 0.931
CYP2C9-inhibitor: 0.273 CYP2C9-substrate: 0.228
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.218
CYP3A4-inhibitor: 0.773 CYP3A4-substrate: 0.61

ADMET: Excretion

Clearance (CL): 17.058 Half-life (T1/2): 0.12

ADMET: Toxicity

hERG Blockers: 0.057 Human Hepatotoxicity (H-HT): 0.451
Drug-inuced Liver Injury (DILI): 0.079 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.953 Maximum Recommended Daily Dose: 0.373
Skin Sensitization: 0.318 Carcinogencity: 0.955
Eye Corrosion: 0.651 Eye Irritation: 0.513
Respiratory Toxicity: 0.966
*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.