Spiro(4.5)dec-6-en-8-one, 2-(1-(hydroxymethyl)ethenyl)-6,10-dimethyl-, (2R,5S,10R)-

Details

• Internal ID: db67b34d-384b-4e67-9493-fdd7041922fa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R,5S,6R)-3-(3-hydroxyprop-1-en-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
• SMILES (Canonical): CC1CC(=O)C=C(C12CCC(C2)C(=C)CO)C
• SMILES (Isomeric): C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)CO)C
• InChI: InChI=1S/C15H22O2/c1-10(9-16)13-4-5-15(8-13)11(2)6-14(17)7-12(15)3/h6,12-13,16H,1,4-5,7-9H2,2-3H3/t12-,13-,15-/m1/s1
• InChI Key: NGHJSKWBHDRUJT-UMVBOHGHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.70

Synonyms

• Spiro(4.5)dec-6-en-8-one, 2-(1-(hydroxymethyl)ethenyl)-6,10-dimethyl-, (2R,5S,10R)-
• 62574-28-1

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.88%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.86%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.23%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	92.10%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.73%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.25%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.71%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.69%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.30%	93.04%
CHEMBL1871	P10275	Androgen Receptor	81.10%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.37%	95.89%

Plants that contains it

• Hyoscyamus albus
• Solanum aethiopicum

Cross-Links

• PubChem: 92006712
• LOTUS: LTS0167433
• wikiData: Q105178929