Spicatanoic acid

Details

• Internal ID: 91283f8f-739b-4e36-8d21-e70cc2ae43a6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid
• SMILES (Canonical): CC1=CC(=O)C2C(CCCC2(C1C=CC(=O)O)C)(C)C
• SMILES (Isomeric): CC1=CC(=O)[C@@H]2[C@@]([C@H]1/C=C/C(=O)O)(CCCC2(C)C)C
• InChI: InChI=1S/C17H24O3/c1-11-10-13(18)15-16(2,3)8-5-9-17(15,4)12(11)6-7-14(19)20/h6-7,10,12,15H,5,8-9H2,1-4H3,(H,19,20)/b7-6+/t12-,15-,17+/m0/s1
• InChI Key: VJFQWFRGXBGQMI-ZPOPHIPLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.50

Synonyms

• CHEMBL573722

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.68%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.22%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.07%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.74%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.25%	93.00%

Plants that contains it

• Hedychium spicatum

Cross-Links

• PubChem: 45482811
• NPASS: NPC476346
• ChEMBL: CHEMBL573722
• LOTUS: LTS0249189
• wikiData: Q105287227