(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: c0077efe-364a-4202-9c73-5a08fcc455a3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O
• InChI: InChI=1S/C45H74O19/c1-18(17-58-42-39(36(54)33(51)28(16-47)61-42)63-40-37(55)34(52)31(49)20(3)59-40)8-11-45(57)19(2)30-26(64-45)14-25-23-7-6-21-12-22(48)13-29(44(21,5)24(23)9-10-43(25,30)4)62-41-38(56)35(53)32(50)27(15-46)60-41/h6,18-20,22-42,46-57H,7-17H2,1-5H3/t18-,19+,20+,22-,23-,24+,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
• InChI Key: MYVJSVSGFJDUAQ-BDYPONSCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₉
• Molecular Weight: 919.10 g/mol
• Exact Mass: 918.48243013 g/mol
• Topological Polar Surface Area (TPSA): 307.00 Ų
• XlogP: -0.60

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	98.41%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.05%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.42%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.56%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.46%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.97%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.53%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.17%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	90.92%	90.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.29%	92.86%
CHEMBL2581	P07339	Cathepsin D	87.29%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.00%	96.61%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.99%	98.46%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.63%	94.45%
CHEMBL242	Q92731	Estrogen receptor beta	85.51%	98.35%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.86%	98.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.67%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	84.17%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.61%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.15%	100.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	81.60%	96.31%
CHEMBL5255	O00206	Toll-like receptor 4	81.21%	92.50%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	80.84%	87.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.33%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.25%	96.00%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.23%	95.00%

Plants that contains it

• Allium ascalonicum
• Allium triquetrum

Cross-Links

• PubChem: 102206753
• LOTUS: LTS0216492
• wikiData: Q105175204