crotonkinin C

Details

• Internal ID: 7ccfae98-9a5f-463e-9e2f-40b4ca3210ff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
• SMILES (Canonical): CC(=O)OC1CC2CC3(C1C4(CCCC(C4CC3)(C)C(=O)O)C)C=C2C=O
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(CCC[C@]([C@H]4CC3)(C)C(=O)O)C)C=C2C=O
• InChI: InChI=1S/C22H30O5/c1-13(24)27-16-9-14-10-22(11-15(14)12-23)8-5-17-20(2,18(16)22)6-4-7-21(17,3)19(25)26/h11-12,14,16-18H,4-10H2,1-3H3,(H,25,26)/t14-,16+,17+,18+,20-,21+,22+/m1/s1
• InChI Key: UKKLQQNAXRBSIP-JKYGVMPDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₅
• Molecular Weight: 374.50 g/mol
• Exact Mass: 374.20932405 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 3.90

Synonyms

• CHEMBL2337579

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	96.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.84%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.27%	94.45%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.10%	94.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.35%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.24%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.74%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.09%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.84%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.28%	97.09%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.77%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.62%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.48%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.79%	100.00%

Plants that contains it

• Croton kongensis

Cross-Links

• PubChem: 71578722
• LOTUS: LTS0176868
• wikiData: Q105274629