Cucurbitacin Q1

Details

• Internal ID: 8665605d-9866-4dd4-8bdf-e2d28ba74e5a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
• SMILES (Canonical): CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O)O
• SMILES (Isomeric): CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)C)O)O
• InChI: InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1
• InChI Key: LMJMTWXDWFWZHV-OBTWUPKTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₈
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.33491849 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 2.50

Synonyms

• 99530-82-2
• CUCURBITACINQ1
• 25-acetylcucurbitacin F
• 25-O-Acetylcucurbitacin F
• CHEMBL447610
• HY-N8137
• AKOS040760778
• AC-34309
• MS-30183
• CS-0140184
• [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.73%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.30%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.01%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.95%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.62%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.57%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	90.16%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.69%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.31%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.74%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.94%	89.34%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.88%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.66%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.37%	94.75%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.35%	85.31%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.10%	87.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.42%	99.23%

Plants that contains it

• Hemsleya ellipsoidea
• Sloanea zuliaensis

Cross-Links

• PubChem: 14165733
• NPASS: NPC257457
• ChEMBL: CHEMBL447610
• LOTUS: LTS0199334
• wikiData: Q105154015