Vinosane

Details

• Internal ID: 051fa77b-9152-4c10-b89c-9d6e7cd9ee7e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (1S,3aS,4R,7S,7aR)-1,4-dimethylspiro[1,2,3,3a,4,5,6,7a-octahydroindene-7,5'-2H-furan]-4'-carboxylic acid
• SMILES (Canonical): CC1CCC2C1C3(CCC2C)C(=CCO3)C(=O)O
• SMILES (Isomeric): C[C@H]1CC[C@@H]2[C@@H]1[C@@]3(CC[C@H]2C)C(=CCO3)C(=O)O
• InChI: InChI=1S/C15H22O3/c1-9-5-7-15(12(14(16)17)6-8-18-15)13-10(2)3-4-11(9)13/h6,9-11,13H,3-5,7-8H2,1-2H3,(H,16,17)/t9-,10+,11+,13-,15-/m1/s1
• InChI Key: UUUOAZAVWQGTNN-PQNYFRGHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.90

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	93.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.07%	94.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.15%	97.25%
CHEMBL5028	O14672	ADAM10	84.05%	97.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.92%	94.80%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.64%	86.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.97%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	80.65%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.51%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682683
• LOTUS: LTS0227434
• wikiData: Q105279604