crotonkinin J

Details

• Internal ID: 2b0fd18f-44db-4102-88b6-38c0ab918e7c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: [(1S,4S,5S,9R,10R,11S,13S)-11-acetyloxy-5,9-dimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1(CCCC2(C1CCC34C2C(CC(C3)C(=O)C4)OC(=O)C)C)C
• SMILES (Isomeric): CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=O)C4)OC(=O)C)C)C
• InChI: InChI=1S/C23H34O5/c1-14(24)27-13-21(3)7-5-8-22(4)19(21)6-9-23-11-16(17(26)12-23)10-18(20(22)23)28-15(2)25/h16,18-20H,5-13H2,1-4H3/t16-,18+,19-,20+,21-,22-,23+/m1/s1
• InChI Key: ZLRHETLONDHLRQ-LGHONZQWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₅
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.24062418 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 4.10

Synonyms

• CHEMBL2337585

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.49%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.25%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.37%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.79%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.20%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.95%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	88.47%	94.75%
CHEMBL2581	P07339	Cathepsin D	87.99%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.48%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.96%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.58%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	84.53%	90.17%
CHEMBL259	P32245	Melanocortin receptor 4	82.52%	95.38%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.18%	91.65%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.95%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	81.92%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.69%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.89%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.00%	100.00%

Plants that contains it

• Croton kongensis

Cross-Links

• PubChem: 71578891
• LOTUS: LTS0188444
• wikiData: Q105379114