CID 163078839

Details

• Internal ID: e638bddf-a8bf-4fe6-b757-c420377e3540
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• SMILES (Canonical): CC1CC(C2(C(C13CC(OC3=O)C4=COC=C4)CCC(C25CO5)OC(=O)C)COC(=O)C)O
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CC[C@@H]([C@]25CO5)OC(=O)C)COC(=O)C)O
• InChI: InChI=1S/C24H30O9/c1-13-8-19(27)23(11-30-14(2)25)18(4-5-20(32-15(3)26)24(23)12-31-24)22(13)9-17(33-21(22)28)16-6-7-29-10-16/h6-7,10,13,17-20,27H,4-5,8-9,11-12H2,1-3H3/t13-,17+,18-,19-,20+,22-,23+,24-/m1/s1
• InChI Key: HCSVFKSWVNRERZ-ADVCXYPASA-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: 1.20

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	97.43%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.95%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.58%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.35%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.06%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	89.97%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.70%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.40%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.22%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.73%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.66%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.09%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.24%	97.28%
CHEMBL340	P08684	Cytochrome P450 3A4	82.16%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.22%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	81.18%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.83%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.03%	92.62%

Plants that contains it

• Teucrium gracile

Cross-Links

• PubChem: 163078839
• LOTUS: LTS0105081
• wikiData: Q105025959