(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(1S,3R)-1-methoxy-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 18fbfb84-758f-4d00-9974-64aecacabe3e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(1S,3R)-1-methoxy-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)C(CC(C)COC9C(C(C(C(O9)CO)O)O)O)OC)C)C)C)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@H]7C(=C(O8)[C@H](C[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)C)C)C)CO)O)O)O
• InChI: InChI=1S/C52H84O22/c1-20(19-66-47-40(61)39(60)36(57)31(17-53)71-47)14-30(65-7)44-21(2)33-29(70-44)16-28-26-9-8-24-15-25(10-12-51(24,5)27(26)11-13-52(28,33)6)69-50-46(74-49-42(63)38(59)35(56)23(4)68-49)43(64)45(32(18-54)72-50)73-48-41(62)37(58)34(55)22(3)67-48/h8,20,22-23,25-43,45-50,53-64H,9-19H2,1-7H3/t20-,22+,23+,25+,26-,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,45-,46-,47-,48+,49+,50-,51+,52+/m1/s1
• InChI Key: GOKDEZKNKCIMJT-PCWGPMBDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₂₂
• Molecular Weight: 1061.20 g/mol
• Exact Mass: 1060.54542430 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: -1.60

Synonyms

• RefChem:920385
• 344912-80-7
• 26-O-beta-D-glucopyranosyl-3 beta,26-dihydroxy-23(S)-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl-(1-->2)-(alpha-L-rhamnopyranosyl-(1-->4))-beta-D-glucopyranoside
• (2S,3R,5R)-2-((3S,4S,6R)-6-(((3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-16-((3S,5R)-3-methoxy-5-methyl-6-((2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyhex-1-en-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)-4-hydroxy-2-(hydroxymethyl)-5-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol
• 3-O-(Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-23S-methoxy-(25R)-furosta-5,20(22)-dien-3beta,26-diol
• 26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23(S)-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-beta-D-glucopyranoside
• 26-O-beta-D-glucopyranosyl-3beta,26-diol-23(S)-methoxy-25(R)-delta5,20(22)-diene-furosta-3-O-[alpha-L-rhamnopyranosyl-(1->2)-O-alpha-L-rhamnopyranosyl-(1->4)]-beta-D-glucopyranoside

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	98.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.48%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.34%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.79%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.57%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.43%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.16%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.11%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.63%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	89.05%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.48%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.94%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.73%	97.36%
CHEMBL2581	P07339	Cathepsin D	87.69%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.59%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.50%	89.05%
CHEMBL5255	O00206	Toll-like receptor 4	85.21%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.54%	94.00%
CHEMBL242	Q92731	Estrogen receptor beta	83.84%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.20%	91.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.34%	97.29%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.03%	96.90%
CHEMBL206	P03372	Estrogen receptor alpha	81.86%	97.64%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.60%	90.24%
CHEMBL237	P41145	Kappa opioid receptor	81.39%	98.10%
CHEMBL325	Q13547	Histone deacetylase 1	80.69%	95.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.67%	96.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.66%	85.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.35%	95.71%
CHEMBL4581	P52732	Kinesin-like protein 1	80.17%	93.18%

Plants that contains it

• Dioscorea panthaica

Cross-Links

• PubChem: 21575199
• LOTUS: LTS0130593
• wikiData: Q105014101