crotonkinin H

Details

• Internal ID: 8ebaf1aa-a308-4432-879d-8465fc7a0d5d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,4S,5S,9R,10R,11S,13S)-11,14-dihydroxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1(CCCC2(C1CCC34C2C(CC(C3)C(C4)(C)O)O)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(C4)(C)O)O)C)C
• InChI: InChI=1S/C22H36O4/c1-14(23)26-13-19(2)7-5-8-20(3)17(19)6-9-22-11-15(21(4,25)12-22)10-16(24)18(20)22/h15-18,24-25H,5-13H2,1-4H3/t15-,16+,17-,18+,19-,20-,21?,22+/m1/s1
• InChI Key: OSXQLEITCURIQP-DKNJKJPPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₄
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.26135963 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.90

Synonyms

• CHEMBL2337584

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	98.72%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.13%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.08%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.55%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.86%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.63%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.68%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.42%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.73%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.86%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.54%	95.93%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.48%	91.24%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.70%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.28%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.93%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.68%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.47%	94.45%

Plants that contains it

• Croton kongensis

Cross-Links

• PubChem: 71578806
• LOTUS: LTS0238333
• wikiData: Q105199374