CID 163188339

Details

• Internal ID: d721c579-7787-4561-adab-cb8dda7e3469
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• SMILES (Canonical): CC1=C=CCCC2(C(O2)C3C(=C(C(=O)O3)COC(=O)C)C(C1)OC(=O)C)C
• SMILES (Isomeric): CC1=C=CCC[C@@]2([C@H](O2)[C@@H]3C(=C(C(=O)O3)COC(=O)C)[C@H](C1)OC(=O)C)C
• InChI: InChI=1S/C20H24O7/c1-11-7-5-6-8-20(4)18(27-20)17-16(15(9-11)25-13(3)22)14(19(23)26-17)10-24-12(2)21/h5,15,17-18H,6,8-10H2,1-4H3/t7?,15-,17-,18+,20+/m0/s1
• InChI Key: PSWDDMNIUWSZJJ-HOLVHFDSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₇
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.15220310 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: 0.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.39%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.81%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.73%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.34%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.39%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.18%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.19%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.19%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.83%	99.23%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.08%	96.39%
CHEMBL3401	O75469	Pregnane X receptor	80.67%	94.73%

Plants that contains it

• Cyrtocymura scorpioides

Cross-Links

• PubChem: 163188339
• LOTUS: LTS0188684
• wikiData: Q105214442