(1R,2S,3'R,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5'-hydroxy-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one

Details

• Internal ID: daa460fa-f4f8-4f57-9967-f15d21427388
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,3'R,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5'-hydroxy-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one
• SMILES (Canonical): CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1=O)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1=O)O
• InChI: InChI=1S/C45H72O18/c1-17-13-28(47)45(63-39(17)55)18(2)29-26(62-45)15-25-23-8-7-21-14-22(9-11-43(21,5)24(23)10-12-44(25,29)6)58-42-38(61-41-35(53)33(51)31(49)20(4)57-41)36(54)37(27(16-46)59-42)60-40-34(52)32(50)30(48)19(3)56-40/h17-38,40-42,46-54H,7-16H2,1-6H3/t17-,18+,19+,20+,21+,22+,23-,24+,25+,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,40+,41+,42-,43+,44+,45-/m1/s1
• InChI Key: VLSICJHWFMNVSZ-FDEJVROYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₈
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.47186544 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 0.90

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	97.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.21%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.57%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.57%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.04%	96.77%
CHEMBL1871	P10275	Androgen Receptor	88.26%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.93%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.20%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.15%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.99%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.91%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	84.78%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.21%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.91%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	83.70%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.69%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.94%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.78%	96.21%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.95%	97.50%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.98%	98.46%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.94%	97.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.36%	100.00%

Plants that contains it

• Solanum dulcamara

Cross-Links

• PubChem: 101604425
• LOTUS: LTS0252943
• wikiData: Q105288643