CID 24721116

Details

• Internal ID: e884249c-3430-4b9d-b7f3-4d2662d79943
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(3S,5S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol
• SMILES (Canonical): CC1CCC=C(C12CCC(C2)C(C)(C)O)C
• SMILES (Isomeric): CC1CCC=C([C@]12CC[C@@H](C2)C(C)(C)O)C
• InChI: InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13-,15+/m0/s1
• InChI Key: ICWHTQRTTHCUHW-RGPPAHDHSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.70

Synonyms

• 23811-08-7
• (-)-Hinesol
• 2-[(3S,5S)-6,10-Dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol
• AC-35133
• 2-((2S,5S)-6,10-dimethylspiro[4.5]dec-6-en-2-yl)propan-2-ol

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.88%	97.25%
CHEMBL1871	P10275	Androgen Receptor	91.76%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.06%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.61%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.33%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.43%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.40%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	85.31%	97.79%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.66%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.79%	95.89%

Plants that contains it

• Akebia quinata
• Akebia trifoliata
• Aquilaria malaccensis
• Aquilaria sinensis
• Atractylodes lancea
• Atractylodes macrocephala
• Ferula fukanensis
• Piper lhotzkyanum

Cross-Links

• PubChem: 24721116
• NPASS: NPC135388
• LOTUS: LTS0246076
• wikiData: Q104375582