(3S,3aR,7aR)-3,6-dimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,7a-hexahydro-1H-indene

Details

• Internal ID: 0bb7c655-c5a1-4f1a-8b35-a9546f528aae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (3S,3aR,7aR)-3,6-dimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,7a-hexahydro-1H-indene
• SMILES (Canonical): CC1CCC2C1CCC(=C2C=C(C)C)C
• SMILES (Isomeric): C[C@H]1CC[C@@H]2[C@@H]1CCC(=C2C=C(C)C)C
• InChI: InChI=1S/C15H24/c1-10(2)9-15-12(4)5-7-13-11(3)6-8-14(13)15/h9,11,13-14H,5-8H2,1-4H3/t11-,13+,14+/m0/s1
• InChI Key: DYIPHXRUDGUQSJ-IACUBPJLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.70

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.63%	91.11%
CHEMBL240	Q12809	HERG	86.59%	89.76%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.98%	95.58%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.39%	94.80%
CHEMBL1871	P10275	Androgen Receptor	83.16%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.98%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.89%	97.09%

Plants that contains it

• Frullania tamarisci

Cross-Links

• PubChem: 12051853
• LOTUS: LTS0108645
• wikiData: Q104991380