(2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

Details

• Internal ID: 9b7857f1-8b10-4bfb-ae58-b57b613f49d4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]2[C@@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)O2)C(C)(C)O
• InChI: InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26-,27+,28-,31-,32-,33-,34+,35+/m1/s1
• InChI Key: BTPYUWOBZFGKAI-IKRSSOHSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆O₉
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.39243336 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 3.70

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.08%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.57%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.07%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.86%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.44%	92.94%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.37%	92.88%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.68%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.67%	97.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.07%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.96%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.39%	89.34%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.79%	82.69%
CHEMBL325	Q13547	Histone deacetylase 1	85.07%	95.92%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.71%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.09%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	84.01%	95.38%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.82%	95.71%
CHEMBL1902	P62942	FK506-binding protein 1A	83.72%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.52%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.93%	91.07%
CHEMBL206	P03372	Estrogen receptor alpha	82.70%	97.64%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.59%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.45%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.42%	97.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.13%	95.56%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.51%	97.53%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.37%	98.99%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.28%	92.86%
CHEMBL1937	Q92769	Histone deacetylase 2	81.24%	94.75%
CHEMBL2996	Q05655	Protein kinase C delta	81.21%	97.79%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.86%	91.03%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.00%	94.78%

Plants that contains it

• Actaea cimicifuga
• Actaea dahurica
• Actaea racemosa

Cross-Links

• PubChem: 163088567
• LOTUS: LTS0271941
• wikiData: Q104945792