crotonkinin G

Details

• Internal ID: b8cd73d4-d705-4ca4-9206-d8054ea93fb5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1(CCCC2(C1CC(C34C2CCC(C3)C(C4=O)COC)O)C)C
• SMILES (Isomeric): CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H](C3)C(C4=O)COC)O)C)C
• InChI: InChI=1S/C23H36O5/c1-14(24)28-13-21(2)8-5-9-22(3)17-7-6-15-11-23(17,19(25)10-18(21)22)20(26)16(15)12-27-4/h15-19,25H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,21-,22+,23-/m1/s1
• InChI Key: GDGOVQAHSVMHTH-GMLUZKLCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₅
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.25627424 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.30

Synonyms

• CHEMBL2337583

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	98.82%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.84%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.31%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.88%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.07%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.60%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.93%	96.77%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.66%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	84.10%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.89%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.79%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.49%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.32%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.20%	85.14%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.15%	92.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.69%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.66%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	82.32%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.55%	91.07%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.14%	94.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.86%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.57%	93.00%

Plants that contains it

• Croton kongensis

Cross-Links

• PubChem: 71578805
• LOTUS: LTS0111786
• wikiData: Q105006698