(3S,4aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene

Details

• Internal ID: 417cacdb-9fee-4502-a5fc-2e9629d5ea3f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,4aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene
• SMILES (Canonical): CC1CCC2=C(CCC(C2C1)C(=C)C)C
• SMILES (Isomeric): C[C@H]1CCC2=C(CC[C@H]([C@@H]2C1)C(=C)C)C
• InChI: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h11,13,15H,1,5-9H2,2-4H3/t11-,13-,15-/m0/s1
• InChI Key: YYYXNMTVZFIDGU-WHOFXGATSA-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: 4.60

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	89.81%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.98%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.32%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.70%	92.94%
CHEMBL1871	P10275	Androgen Receptor	81.13%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.68%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.35%	95.56%

Plants that contains it

• Halocarpus biformis
• Metrosideros umbellata

Cross-Links

• PubChem: 162844010
• LOTUS: LTS0076411
• wikiData: Q104246448