CID 163187944

Details

• Internal ID: 9f219b01-e29d-4390-b7cc-78085f254e39
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• SMILES (Canonical): CC1=C=CCC(C=C2C(=C(C(=O)O2)OC(=O)C)C(C1)OC(=O)C)(C)O
• SMILES (Isomeric): CC1=C=CC[C@@](/C=C\2/C(=C(C(=O)O2)OC(=O)C)[C@H](C1)OC(=O)C)(C)O
• InChI: InChI=1S/C18H20O7/c1-10-6-5-7-18(4,22)9-14-15(13(8-10)23-11(2)19)16(17(21)25-14)24-12(3)20/h5,9,13,22H,7-8H2,1-4H3/b14-9-/t6?,13-,18+/m0/s1
• InChI Key: DNJZYPRCBNYJEQ-SVRJDEHLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₇
• Molecular Weight: 348.30 g/mol
• Exact Mass: 348.12090297 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 0.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.90%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.14%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.19%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.40%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.26%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.79%	99.23%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	85.78%	96.39%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.78%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.03%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.10%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.63%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.86%	89.00%

Plants that contains it

• Lepidaploa cotoneaster

Cross-Links

• PubChem: 163187944
• LOTUS: LTS0242840
• wikiData: Q104985595