(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Details

• Internal ID: 07956343-fa95-404e-b586-cac5302dc1ef
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
• SMILES (Canonical): CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C
• SMILES (Isomeric): C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O
• InChI: InChI=1S/C36H58O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,18-22,25-30,37-38,41-46H,10-16H2,1-8H3/t18-,19-,20+,21-,22+,25-,26+,27-,28+,29-,30-,33+,34-,35+,36+/m1/s1
• InChI Key: UUTGLLDUBDFZOP-DJKNLBHJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₁₂
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.39282728 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 0.40

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	99.21%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.23%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.97%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.25%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.83%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.50%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	85.90%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.01%	96.61%
CHEMBL4208	P20618	Proteasome component C5	84.97%	90.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.82%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.85%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.72%	85.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.08%	97.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.03%	86.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.24%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.08%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.52%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.14%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.14%	96.77%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.02%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.47%	99.23%

Plants that contains it

• Hemsleya panacis-scandens

Cross-Links

• PubChem: 21626464
• LOTUS: LTS0222738
• wikiData: Q105279573