(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,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-14-yl]oxy]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 1c928039-4617-455d-8918-beeca72ca825
• 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,5R,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,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-14-yl]oxy]-6-methyloxan-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)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)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)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)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)OC
• InChI: InChI=1S/C46H76O18/c1-19(18-58-41-38(55)36(53)34(51)29(17-47)61-41)10-13-46(57-7)20(2)31-28(64-46)16-27-25-9-8-23-14-24(48)15-30(45(23,6)26(25)11-12-44(27,31)5)62-43-40(37(54)33(50)22(4)60-43)63-42-39(56)35(52)32(49)21(3)59-42/h8,19-22,24-43,47-56H,9-18H2,1-7H3/t19-,20-,21-,22+,24+,25+,26-,27-,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+/m0/s1
• InChI Key: WZTHRLVCSDHHTI-NGGLJIRASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₆O₁₈
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.50316557 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 0.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.04%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.42%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.33%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.65%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.36%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.22%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.69%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.51%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.26%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	89.04%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.10%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.35%	94.45%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.07%	98.46%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.75%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.96%	96.00%
CHEMBL1871	P10275	Androgen Receptor	83.32%	96.43%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.19%	98.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.00%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.28%	94.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.88%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.67%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.19%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.18%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.04%	99.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.15%	92.88%

Plants that contains it

• Dracaena surculosa

Cross-Links

• PubChem: 162991081
• LOTUS: LTS0175546
• wikiData: Q105323482