2-[(1aR,2S,6aS,6bR)-4,6b-dimethyl-5-oxo-1,1a,2,3,6,6a-hexahydrocyclopropa[e]inden-2-yl]prop-2-enoic acid

Details

• Internal ID: 004fbe75-d07c-481a-93b6-12a3add34976
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(1aR,2S,6aS,6bR)-4,6b-dimethyl-5-oxo-1,1a,2,3,6,6a-hexahydrocyclopropa[e]inden-2-yl]prop-2-enoic acid
• SMILES (Canonical): CC1=C2CC(C3CC3(C2CC1=O)C)C(=C)C(=O)O
• SMILES (Isomeric): CC1=C2C[C@@H]([C@H]3C[C@]3([C@@H]2CC1=O)C)C(=C)C(=O)O
• InChI: InChI=1S/C15H18O3/c1-7-9-4-10(8(2)14(17)18)12-6-15(12,3)11(9)5-13(7)16/h10-12H,2,4-6H2,1,3H3,(H,17,18)/t10-,11-,12-,15+/m1/s1
• InChI Key: XVOIFWMPUWNRJT-BLTAXRJOSA-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): 54.40 Ų
• XlogP: 1.70

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
CHEMBL221	P23219	Cyclooxygenase-1	90.47%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.76%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.98%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.42%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.51%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.24%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.47%	91.11%

Plants that contains it

• Geigeria plumosa

Cross-Links

• PubChem: 14414361
• LOTUS: LTS0215181
• wikiData: Q105343031