(3aS,5aR,7S,8aR,9aR)-7-hydroxy-1,5,8-trimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one

Details

• Internal ID: 8f5f5d67-b1ab-4162-82d6-3515bb86e90d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (3aS,5aR,7S,8aR,9aR)-7-hydroxy-1,5,8-trimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
• InChI: InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h10-14,16H,1-6H2/t10-,11-,12+,13-,14-/m0/s1
• InChI Key: BKEFSIUCJAEOGK-HPCHECBXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.30

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
CHEMBL217	P14416	Dopamine D2 receptor	88.95%	95.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.88%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.55%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.48%	92.94%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.01%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.07%	91.49%
CHEMBL308	P06493	Cyclin-dependent kinase 1	82.05%	91.73%

Plants that contains it

• Arctotis auriculata

Cross-Links

• PubChem: 162842348
• LOTUS: LTS0196019
• wikiData: Q104937522