Flourensic acid

Details

• Internal ID: c213016e-a3a4-4198-8cfa-7f8af74dcaa1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 2-[(2S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl]prop-2-enoic acid
• SMILES (Canonical): CC1CCCC2C1(CC(CC2=O)C(=C)C(=O)O)C
• SMILES (Isomeric): C[C@H]1CCC[C@H]2[C@@]1(C[C@@H](CC2=O)C(=C)C(=O)O)C
• InChI: InChI=1S/C15H22O3/c1-9-5-4-6-12-13(16)7-11(8-15(9,12)3)10(2)14(17)18/h9,11-12H,2,4-8H2,1,3H3,(H,17,18)/t9-,11+,12+,15+/m0/s1
• InChI Key: JCJJVXVYFHWGRJ-AYIJCJCZSA-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): 54.40 Ų
• XlogP: 3.10

Synonyms

• 33596-80-4
• (+)-Flourensic acid
• DTXSID50187294
• 7xi-Eremophil-11(13)-en-12-oic acid, 9-oxo-

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
CHEMBL1902	P62942	FK506-binding protein 1A	94.23%	97.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.80%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.33%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	90.21%	91.49%
CHEMBL2581	P07339	Cathepsin D	90.06%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.05%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.77%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.18%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.85%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.19%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.99%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.65%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	82.23%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.85%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.71%	93.03%

Plants that contains it

• Flourensia cernua

Cross-Links

• PubChem: 186172
• LOTUS: LTS0080320
• wikiData: Q83058946