Crotonkinin B

Details

• Internal ID: 180c6715-a224-4584-a7f8-ea7cdae10176
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1R,4R,5R,9S,10R,11R,13S)-14-formyl-5-(hydroxymethyl)-5,9-dimethyl-11-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate
• SMILES (Canonical): CC(=O)OC1CC2CC3(C1C4(CCCC(C4CC3)(C)CO)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)CO)C)C=C2C=O
• InChI: InChI=1S/C22H32O4/c1-14(25)26-17-9-15-10-22(11-16(15)12-23)8-5-18-20(2,13-24)6-4-7-21(18,3)19(17)22/h11-12,15,17-19,24H,4-10,13H2,1-3H3/t15-,17-,18+,19-,20+,21+,22-/m1/s1
• InChI Key: IZEWXSNCLIVJKF-HGMIMVGUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₄
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.23005950 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.00

Synonyms

• CHEMBL2337578

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	97.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.38%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.58%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.31%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.23%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.71%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.21%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.12%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	84.85%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.35%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.31%	91.19%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.74%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.22%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.93%	95.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.48%	95.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.46%	91.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.35%	82.69%

Plants that contains it

• Croton kongensis

Cross-Links

• PubChem: 71717696
• LOTUS: LTS0275999
• wikiData: Q105123161