Spiculoic Acid B

Details

• Internal ID: b7bf27eb-6102-4255-aec6-0925ead1c1b9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (1R,3aR,4R,5S,7aS)-3,5,7-triethyl-1,4-dimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid
• SMILES (Canonical): CCC1=CC(C2C1C(C(C=C2CC)(CC)C=CC3=CC=CC=C3)(C)C(=O)O)C
• SMILES (Isomeric): CCC1=C[C@H]([C@H]2[C@H]1[C@@]([C@@](C=C2CC)(CC)/C=C/C3=CC=CC=C3)(C)C(=O)O)C
• InChI: InChI=1S/C26H34O2/c1-6-20-16-18(4)22-21(7-2)17-26(8-3,25(5,23(20)22)24(27)28)15-14-19-12-10-9-11-13-19/h9-18,22-23H,6-8H2,1-5H3,(H,27,28)/b15-14+/t18-,22-,23+,25+,26+/m1/s1
• InChI Key: LCASYKMXJWDKDE-HBSACRNXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₂
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.255880323 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.20

Synonyms

• CHEMBL1224893

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.92%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.56%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	94.23%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.81%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.23%	96.00%
CHEMBL2581	P07339	Cathepsin D	86.35%	98.95%
CHEMBL5028	O14672	ADAM10	83.22%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.34%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 49866365
• LOTUS: LTS0111744
• wikiData: Q105149726