(1S,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,6,8a-tetrahydronaphthalene

Details

• Internal ID: 23d00947-2b56-41c4-ae7f-c1d46ae0b301
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,6,8a-tetrahydronaphthalene
• SMILES (Canonical): CC1=CC2C(CC=C(C2=CC1)C)C(C)C
• SMILES (Isomeric): CC1=C[C@@H]2[C@@H](CC=C(C2=CC1)C)C(C)C
• InChI: InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6-7,9-10,13,15H,5,8H2,1-4H3/t13-,15+/m0/s1
• InChI Key: KGEVYKNFJQYULL-DZGCQCFKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂
• Molecular Weight: 202.33 g/mol
• Exact Mass: 202.172150702 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.80

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	89.56%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.97%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.43%	97.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.26%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.69%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.92%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.11%	96.47%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.03%	86.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.91%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.41%	93.56%

Plants that contains it

• Acorus calamus
• Helichrysum petiolare

Cross-Links

• PubChem: 163008442
• LOTUS: LTS0098195
• wikiData: Q105140734