2-[(1R,2R,4aR,4bS,6R,6aR,10aS,12aR)-6a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-2-yl]prop-2-enoic acid

Details

• Internal ID: c53843e8-c2e6-47ee-bef6-3704f86a78b6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[(1R,2R,4aR,4bS,6R,6aR,10aS,12aR)-6a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-2-yl]prop-2-enoic acid
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC(C4(C)CCCO)C(=C)C(=O)O)C)C(=O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C
• SMILES (Isomeric): C[C@@]12CC[C@H]([C@]([C@H]1CC=C3[C@]2(C[C@H]([C@@]4([C@H]3CC(CC4)(C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)(C)CCCO)C(=C)C(=O)O
• InChI: InChI=1S/C48H76O21/c1-21(39(61)62)22-10-12-46(5)28(45(22,4)11-7-15-49)9-8-23-24-16-44(2,3)13-14-48(24,29(52)17-47(23,46)6)43(63)69-42-37(60)38(68-41-36(59)34(57)31(54)26(19-51)66-41)32(55)27(67-42)20-64-40-35(58)33(56)30(53)25(18-50)65-40/h8,22,24-38,40-42,49-60H,1,7,9-20H2,2-6H3,(H,61,62)/t22-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35+,36+,37+,38-,40+,41-,42-,45-,46+,47+,48+/m0/s1
• InChI Key: WQTDUOHTGZBHNH-IUAUMTTISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆O₂₁
• Molecular Weight: 989.10 g/mol
• Exact Mass: 988.48790943 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 0.30

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	99.07%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.85%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.03%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.92%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	88.49%	92.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.91%	95.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.82%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.63%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.10%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.06%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.83%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.21%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.13%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.29%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.05%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.62%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.84%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.35%	96.77%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.23%	96.21%
CHEMBL233	P35372	Mu opioid receptor	80.97%	97.93%

Plants that contains it

• Saponaria officinalis

Cross-Links

• PubChem: 21670103
• LOTUS: LTS0212198
• wikiData: Q105310974