(3aS,5R,5aR,9aS)-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione

Details

• Internal ID: fcc99299-0a70-45d2-a50d-ad5ccf94dc9c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (3aS,5R,5aR,9aS)-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
• SMILES (Canonical): CC1CC2C(CC3=C(C(=O)CC13)C)C(=C)C(=O)O2
• SMILES (Isomeric): C[C@@H]1C[C@H]2[C@@H](CC3=C(C(=O)C[C@H]13)C)C(=C)C(=O)O2
• 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/h7,10,12,14H,3-6H2,1-2H3/t7-,10-,12+,14+/m1/s1
• InChI Key: UQNONRHPSCIIJO-KGGBIUIESA-N
• Popularity: 0 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): 43.40 Ų
• XlogP: 1.80

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.02%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.41%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.14%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.92%	97.25%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.55%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.42%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.20%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	81.91%	97.79%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.53%	96.00%

Plants that contains it

• Decachaeta scabrella
• Stevia polyphylla

Cross-Links

• PubChem: 133556460
• LOTUS: LTS0130576
• wikiData: Q105277343