(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 9acd5375-7697-4ef4-b548-091e8a2d03b4
• 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)-5-hydroxy-2-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)C)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(=C)COC9C(C(C(C(O9)CO)O)O)O)OC
• 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)C)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]1(CCC(=C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
• InChI: InChI=1S/C51H82O22/c1-20(18-65-45-41(62)39(60)37(58)31(17-52)69-45)10-13-51(64-7)21(2)33-30(73-51)16-28-26-9-8-24-14-25(53)15-32(50(24,6)27(26)11-12-49(28,33)5)70-48-44(72-47-42(63)38(59)34(55)22(3)67-47)43(35(56)23(4)68-48)71-46-40(61)36(57)29(54)19-66-46/h8,21-23,25-48,52-63H,1,9-19H2,2-7H3/t21-,22-,23+,25+,26+,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39-,40+,41+,42+,43-,44+,45+,46-,47-,48-,49-,50-,51-/m0/s1
• InChI Key: DAFLWXTWSYIXSX-DISDIWBOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₂
• Molecular Weight: 1047.20 g/mol
• Exact Mass: 1046.52977424 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: -1.10

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	98.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.54%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.01%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.01%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.55%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	92.98%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.28%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.95%	94.45%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.10%	92.88%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.36%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.20%	95.89%
CHEMBL2581	P07339	Cathepsin D	87.29%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.82%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.64%	94.00%
CHEMBL204	P00734	Thrombin	84.41%	96.01%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.85%	99.17%
CHEMBL1871	P10275	Androgen Receptor	83.70%	96.43%
CHEMBL3401	O75469	Pregnane X receptor	83.63%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	83.39%	92.50%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	83.13%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.38%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.11%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	80.96%	98.10%

Plants that contains it

• Dracaena concinna

Cross-Links

• PubChem: 162962602
• LOTUS: LTS0075952
• wikiData: Q104973510