crotonkinin F

Details

• Internal ID: 62c1ccc7-594c-4d1c-9874-e8bc2d40040b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1R,2R,4S,5S,9R,10S,13R)-2-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1(CCCC2(C1CC(C34C2CCC(C3)C(=C)C4=O)OC(=O)C)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(=C)C4=O)OC(=O)C)C)C
• InChI: InChI=1S/C24H34O5/c1-14-17-7-8-18-23(5)10-6-9-22(4,13-28-15(2)25)19(23)11-20(29-16(3)26)24(18,12-17)21(14)27/h17-20H,1,6-13H2,2-5H3/t17-,18+,19-,20-,22-,23+,24-/m1/s1
• InChI Key: VVIUOIJWOANYOG-VDJOULASSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₅
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.24062418 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 4.50

Synonyms

• CHEMBL2337582

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	96.78%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.28%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.04%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.47%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.06%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	88.28%	91.19%
CHEMBL2581	P07339	Cathepsin D	88.19%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.90%	96.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.35%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.15%	92.50%
CHEMBL259	P32245	Melanocortin receptor 4	83.13%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.72%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.38%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.31%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.90%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.56%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.08%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.79%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.22%	86.33%

Plants that contains it

• Croton kongensis

Cross-Links

• PubChem: 71578804
• LOTUS: LTS0214951
• wikiData: Q105297681