(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,2S,6S,9S,10R,11R,14R,15S,17R,18S,20S,23R,24R)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl]oxy]oxane-3,4,5-triol

Details

• Internal ID: 7892652c-1eaf-46be-9038-46f946db1442
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,2S,6S,9S,10R,11R,14R,15S,17R,18S,20S,23R,24R)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)O)C
• SMILES (Isomeric): C[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@H]4[C@H]([C@@H]3CN2C1)C[C@@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C
• InChI: InChI=1S/C33H55NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-32,35-39H,4-15H2,1-3H3/t16-,17+,18-,19-,20-,21+,22-,23+,24+,25+,26-,27+,28+,29+,30-,31+,32+,33+/m0/s1
• InChI Key: RRZZOQYXEGRKNH-RDKKJDFFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₅NO₇
• Molecular Weight: 577.80 g/mol
• Exact Mass: 577.39785309 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 4.00

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	98.44%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	97.28%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.30%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.86%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.78%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	92.41%	98.10%
CHEMBL206	P03372	Estrogen receptor alpha	92.34%	97.64%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.54%	92.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.40%	96.21%
CHEMBL233	P35372	Mu opioid receptor	88.28%	97.93%
CHEMBL226	P30542	Adenosine A1 receptor	87.82%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.52%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.75%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.16%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.54%	89.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.24%	95.36%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.18%	98.46%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.46%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.15%	94.45%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	83.04%	92.50%
CHEMBL238	Q01959	Dopamine transporter	81.79%	95.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.55%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.95%	97.50%

Plants that contains it

• Fritillaria persica

Cross-Links

• PubChem: 162923186
• LOTUS: LTS0213052
• wikiData: Q105244495