3-Hydroxysolavetivone

Details

• Internal ID: 0f87eee2-b0bf-4401-b5b6-5ce2cb041db1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R,5S,6S,7R)-7-hydroxy-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
• SMILES (Canonical): CC1C(C(=O)C=C(C12CCC(C2)C(=C)C)C)O
• SMILES (Isomeric): C[C@@H]1[C@H](C(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C)O
• InChI: InChI=1S/C15H22O2/c1-9(2)12-5-6-15(8-12)10(3)7-13(16)14(17)11(15)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3/t11-,12-,14-,15-/m1/s1
• InChI Key: XNIBIEVBMJDRPE-QHSBEEBCSA-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: 3.40

Synonyms

• 3beta-Hydroxysolavetivone
• 66VC391C9H
• UNII-66VC391C9H
• Spiro(4.5)dec-6-en-8-one, 9-hydroxy-6,10-dimethyl-2-(1-methylethenyl)-, (2R,5S,9R,10S)-
• 62623-88-5
• (2R,5S,9R,10S)-9-HYDROXY-6,10-DIMETHYL-2-(1-METHYLETHENYL)SPIRO(4.5)DEC-6-EN-8-ONE
• 3.BETA.-HYDROXYSOLAVETIVONE

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	93.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.04%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.64%	86.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.53%	93.04%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.64%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.34%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.68%	97.09%
CHEMBL1871	P10275	Androgen Receptor	81.39%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.64%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.59%	95.89%

Plants that contains it

• Hyoscyamus albus
• Nicotiana tabacum

Cross-Links

• PubChem: 15601422
• LOTUS: LTS0092543
• wikiData: Q105331677