(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-4-[(1S,2S,4S,8S,9S,12S,13R,14R,16R)-16-hydroxy-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]icosa-6,18-dien-6-yl]-2-methylbutoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: f31c8188-4ea9-4440-a8ed-d4f874cc8868
• 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)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-4-[(1S,2S,4S,8S,9S,12S,13R,14R,16R)-16-hydroxy-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]icosa-6,18-dien-6-yl]-2-methylbutoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OCC(C)CCC3=C(C4C(O3)CC5C4(CCC6C5CC=C7C6(C(CC(C7)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@H](C)CCC3=C([C@H]4[C@@H](O3)C[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6([C@@H](C[C@@H](C7)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C45H72O18/c1-18(17-57-43-40(37(54)34(51)29(16-47)61-43)63-41-38(55)35(52)32(49)20(3)58-41)6-9-26-19(2)31-27(59-26)14-25-23-8-7-21-12-22(48)13-30(45(21,5)24(23)10-11-44(25,31)4)62-42-39(56)36(53)33(50)28(15-46)60-42/h7,18,20,22-25,27-43,46-56H,6,8-17H2,1-5H3/t18-,20+,22-,23-,24+,25+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43-,44+,45+/m1/s1
• InChI Key: LXYJZECGEIAZOD-GITVNLFTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₈
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.47186544 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
CHEMBL226	P30542	Adenosine A1 receptor	97.86%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.80%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.07%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.45%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.23%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.44%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.50%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.83%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.35%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.61%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	85.01%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.40%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.32%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.60%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.59%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.87%	99.17%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.62%	91.65%
CHEMBL2581	P07339	Cathepsin D	82.09%	98.95%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.78%	98.46%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.43%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	81.43%	94.75%
CHEMBL5255	O00206	Toll-like receptor 4	80.74%	92.50%
CHEMBL5028	O14672	ADAM10	80.45%	97.50%
CHEMBL4581	P52732	Kinesin-like protein 1	80.03%	93.18%

Plants that contains it

• Allium ascalonicum

Cross-Links

• PubChem: 102206755
• LOTUS: LTS0082216
• wikiData: Q105159161