(3R,5S,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carboxylic acid

Details

• Internal ID: 1c09e4e6-8249-40e3-844a-d99758c16afa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R,5S,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carboxylic acid
• SMILES (Canonical): CC1CC(CC(C12CCC(C2)C(=C)C)C(=O)O)O
• SMILES (Isomeric): C[C@@H]1C[C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)C(=O)O)O
• InChI: InChI=1S/C15H24O3/c1-9(2)11-4-5-15(8-11)10(3)6-12(16)7-13(15)14(17)18/h10-13,16H,1,4-8H2,2-3H3,(H,17,18)/t10-,11-,12+,13-,15+/m1/s1
• InChI Key: ZDSBXWPCFJLXFM-VVSAWPALSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.50

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
CHEMBL4040	P28482	MAP kinase ERK2	98.82%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.75%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.03%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.76%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	90.70%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.82%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.38%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.84%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.23%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.71%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.59%	93.00%
CHEMBL237	P41145	Kappa opioid receptor	80.49%	98.10%

Plants that contains it

• Solanum aethiopicum

Cross-Links

• PubChem: 10399980
• LOTUS: LTS0126228
• wikiData: Q105372663