CID 163043055

Details

• Internal ID: 28b9b69d-5e52-479b-8fd2-fa718f44addc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• SMILES (Canonical): CC1CC(=O)C2(C(C13CC(OC3OC(=O)C)C4=COC=C4)CCC(C25CO5)O)COC(=O)C
• SMILES (Isomeric): C[C@@H]1CC(=O)[C@@]2([C@@H]([C@@]13C[C@H](O[C@H]3OC(=O)C)C4=COC=C4)CC[C@@H]([C@]25CO5)O)COC(=O)C
• InChI: InChI=1S/C24H30O9/c1-13-8-20(28)23(11-30-14(2)25)18(4-5-19(27)24(23)12-31-24)22(13)9-17(16-6-7-29-10-16)33-21(22)32-15(3)26/h6-7,10,13,17-19,21,27H,4-5,8-9,11-12H2,1-3H3/t13-,17+,18-,19+,21-,22-,23+,24-/m1/s1
• InChI Key: ZNOWAPXQORXMEX-GQPDYXGWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₉
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.18898253 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 0.60

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	98.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.90%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.65%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.82%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	90.80%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.28%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.38%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.86%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.57%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.28%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.94%	82.69%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.80%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.28%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.26%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.12%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.38%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.33%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.12%	95.71%

Plants that contains it

• Teucrium micropodioides
• Teucrium vincentinum

Cross-Links

• PubChem: 163043055
• LOTUS: LTS0249515
• wikiData: Q105380153