NPs Basic Information

Name
Thujopsene
Molecular Formula C15H24
IUPAC Name*
(1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene
SMILES
CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C
InChI
InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1
InChIKey
WXQGPFZDVCRBME-QEJZJMRPSA-N
Synonyms
Thujopsene; (-)-Thujopsene; 470-40-6; WIDDRENE; Thujopsene, (-)-; Sesquichamene; cis-Thujopsene; E116U47P7N; (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene; cis-(-)-Thujopsene; Thujopsen; Cyclopropa(d)naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-; UNII-E116U47P7N; NSC-44707; (-)-widdrene; EINECS 207-426-8; NSC 44707; THUJOPSENE [MI]; CHEBI:9578; CYCLOPROPA(D)NAPHTHALENE, 1,1A,4,4A,5,6,7,8-OCTAHYDRO-2,4A,8,8-TETRAMETHYL-, (1AS-(1A.ALPHA.,4A.BETA.,8AR*))-; ZINC8234295; AKOS015914102; LMPR0103860001; (-)-Thujopsene, >=97.0% (GC); C09740; A827133; Q15269711; (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene; (1AS-(1aalpha,4abeta,8aR*))-1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethylcyclopropa(d)naphthalene; Cyclopropa(D)Naphthalene, 1,1A,4,4A,5,6,7,8-Octahydro-2,4A,8,8-Tetramethyl-, (1As,4As,8As)
CAS 470-40-6
PubChem CID 442402
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: 204.35 ALogp: 4.8
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 3
Heavy Atoms: 15 QED Weighted: 0.485

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.58 MDCK Permeability: 0.00001740
Pgp-inhibitor: 0.032 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.92
30% Bioavailability (F30%): 0.953

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.125 Plasma Protein Binding (PPB): 91.79%
Volume Distribution (VD): 2.292 Fu: 9.75%

ADMET: Metabolism

CYP1A2-inhibitor: 0.638 CYP1A2-substrate: 0.606
CYP2C19-inhibitor: 0.487 CYP2C19-substrate: 0.924
CYP2C9-inhibitor: 0.288 CYP2C9-substrate: 0.318
CYP2D6-inhibitor: 0.078 CYP2D6-substrate: 0.229
CYP3A4-inhibitor: 0.788 CYP3A4-substrate: 0.48

ADMET: Excretion

Clearance (CL): 17.875 Half-life (T1/2): 0.058

ADMET: Toxicity

hERG Blockers: 0.111 Human Hepatotoxicity (H-HT): 0.492
Drug-inuced Liver Injury (DILI): 0.037 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.601 Maximum Recommended Daily Dose: 0.684
Skin Sensitization: 0.537 Carcinogencity: 0.933
Eye Corrosion: 0.811 Eye Irritation: 0.87
Respiratory Toxicity: 0.95
*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.