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

Details

• Internal ID: 0e0a029c-28c9-49a5-a787-4804c5b4901e
• 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-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)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)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(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)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)O
• InChI: InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3/t19-,20+,21+,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: KNZSXKKCTOYLSV-XVPKECABSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₈
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.48751551 g/mol
• Topological Polar Surface Area (TPSA): 287.00 Ų
• XlogP: 0.40

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	98.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.59%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.03%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.46%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.63%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.67%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.26%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.02%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.35%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.49%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.25%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.78%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.69%	89.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.26%	92.86%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.22%	98.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.48%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.20%	96.61%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.95%	98.46%
CHEMBL1937	Q92769	Histone deacetylase 2	84.86%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.35%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.86%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.84%	94.08%
CHEMBL242	Q92731	Estrogen receptor beta	82.62%	98.35%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.59%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.18%	97.79%
CHEMBL4581	P52732	Kinesin-like protein 1	80.56%	93.18%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.56%	86.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.10%	92.50%

Plants that contains it

• Maianthemum atropurpureum

Cross-Links

• PubChem: 25207851
• LOTUS: LTS0090694
• wikiData: Q105143706