[3-acetyloxy-2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate

Details

• Internal ID: f23fad88-3eb7-41f3-83aa-d5de4573966d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: [3-acetyloxy-2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate
• SMILES (Canonical): CC1CC(C(C(O1)OC2CC3(C4CC=C5C(C4(C(=O)CC3(C2C(C)(C(=O)C=CC(C)(C)O)O)C)C)CC(C(=O)C5(C)C)O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC1CC(C(C(O1)OC2CC3(C4CC=C5C(C4(C(=O)CC3(C2C(C)(C(=O)C=CC(C)(C)O)O)C)C)CC(C(=O)C5(C)C)O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C40H58O12/c1-20-16-26(50-21(2)41)31(51-22(3)42)34(49-20)52-27-18-37(8)28-13-12-23-24(17-25(43)33(46)36(23,6)7)39(28,10)30(45)19-38(37,9)32(27)40(11,48)29(44)14-15-35(4,5)47/h12,14-15,20,24-28,31-32,34,43,47-48H,13,16-19H2,1-11H3
• InChI Key: WTLKMJVTIFOZNS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₈O₁₂
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.39282728 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 2.50

Synonyms

There are no found synonyms.

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	98.35%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.41%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.78%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	90.45%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.29%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.23%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.39%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.64%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.52%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.33%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.98%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	86.51%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.47%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.31%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.03%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.57%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.24%	94.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.94%	82.38%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.69%	85.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.57%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.25%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.11%	97.25%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.06%	87.67%
CHEMBL5255	O00206	Toll-like receptor 4	80.18%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163050191
• LOTUS: LTS0096404
• wikiData: Q105312634