(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol

Details

• Internal ID: 0f38b72e-c05c-4614-b07d-71936c9ddc6f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC7C6C(C8(O7)C(C(C(=C)CO8)O)O)CO)C)O)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3C[C@@H](CC4=CC[C@@H]5[C@@H]([C@@]34C)CC[C@]6([C@H]5C[C@H]7[C@@H]6[C@@H]([C@]8(O7)[C@H]([C@H](C(=C)CO8)O)O)CO)C)O)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O
• InChI: InChI=1S/C44H68O20/c1-16-14-58-44(38(56)29(16)49)23(12-45)28-25(64-44)11-22-20-6-5-18-9-19(47)10-27(43(18,4)21(20)7-8-42(22,28)3)61-41-37(63-40-35(55)33(53)30(50)17(2)59-40)36(32(52)26(13-46)60-41)62-39-34(54)31(51)24(48)15-57-39/h5,17,19-41,45-56H,1,6-15H2,2-4H3/t17-,19+,20+,21-,22-,23-,24+,25-,26+,27+,28-,29-,30-,31-,32+,33+,34+,35+,36-,37+,38-,39-,40-,41-,42-,43-,44-/m0/s1
• InChI Key: OPNGLCCEIUOGGX-MCTUCHJISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₂₀
• Molecular Weight: 917.00 g/mol
• Exact Mass: 916.43039455 g/mol
• Topological Polar Surface Area (TPSA): 317.00 Ų
• XlogP: -3.50

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
CHEMBL226	P30542	Adenosine A1 receptor	97.74%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.24%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.47%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.09%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.66%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.96%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.72%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.89%	92.88%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.43%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.00%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.81%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.87%	94.45%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.04%	98.46%
CHEMBL5255	O00206	Toll-like receptor 4	83.54%	92.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.39%	97.53%
CHEMBL1871	P10275	Androgen Receptor	81.75%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.70%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.24%	91.24%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.22%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	81.10%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	80.95%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.43%	98.95%

Plants that contains it

• Clintonia udensis

Cross-Links

• PubChem: 102026851
• LOTUS: LTS0165136
• wikiData: Q105196449