(1R,2S,4S,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-10-one

Details

• Internal ID: 9bbb722d-3a74-45cd-8ee6-fe813847befb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,4S,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-10-one
• SMILES (Canonical): CC1C2C(CC3C2(C(=O)CC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
• InChI: InChI=1S/C45H72O20/c1-18(17-59-40-36(55)33(52)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-41-38(57)35(54)39(28(16-48)63-41)64-42-37(56)34(53)32(51)27(15-47)62-42/h5,18-19,21-28,30-42,46-48,50-58H,6-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26-,27-,28-,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44-,45+/m1/s1
• InChI Key: KQBLCRWJBXIFBJ-FYNNHZFLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₂₀
• Molecular Weight: 933.00 g/mol
• Exact Mass: 932.46169468 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -2.30

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	98.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	94.83%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.42%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.77%	95.93%
CHEMBL2581	P07339	Cathepsin D	91.89%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.52%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.97%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.00%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.90%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.55%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.80%	97.29%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.58%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.24%	91.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.11%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	86.03%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.78%	95.56%
CHEMBL4581	P52732	Kinesin-like protein 1	83.71%	93.18%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.93%	94.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.93%	94.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.76%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.17%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.14%	97.33%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.00%	98.46%
CHEMBL3401	O75469	Pregnane X receptor	81.83%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	80.36%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.09%	100.00%

Plants that contains it

• Polygonatum kingianum

Cross-Links

• PubChem: 162971784
• LOTUS: LTS0135655
• wikiData: Q105144451