Vanillosmin

Details

• Internal ID: 763f2ba8-6d66-4ee8-901a-5ff27d205ecb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: 6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
• SMILES (Canonical): CC1=CCC2C(C3C1CCC3=C)OC(=O)C2=C
• SMILES (Isomeric): CC1=CCC2C(C3C1CCC3=C)OC(=O)C2=C
• InChI: InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3
• InChI Key: BWRZDLYJNURUHS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60

Synonyms

• BWRZDLYJNURUHS-UHFFFAOYSA-N
• 6-Methyl-3,9-dimethylene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-one #
• 6-methyl-3,9-dimethylene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
• Azuleno[4,5-b]furan-2(3H)-one, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, [3aS-(3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.)]-

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.54%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.97%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.86%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.60%	100.00%
CHEMBL1871	P10275	Androgen Receptor	84.02%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.78%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.20%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.64%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.61%	98.95%

Plants that contains it

• Eremanthus brasiliensis
• Eremanthus elaeagnus
• Eremanthus incanus
• Linzia glabra
• Lychnophora crispa
• Lychnophora salicifolia
• Piptolepis leptospermoides

Cross-Links

• PubChem: 591383
• LOTUS: LTS0161008
• wikiData: Q104947584