(1R,2S,3'S,4R,4'S,5'S,6S,7S,8R,9R,12S,13R,14R,16R)-3',16-dihydroxy-14-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-4'-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3-one

Details

• Internal ID: afc01131-805d-4d39-9e6d-fc363147688a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,3'S,4R,4'S,5'S,6S,7S,8R,9R,12S,13R,14R,16R)-3',16-dihydroxy-14-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-4'-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3-one
• SMILES (Canonical): CC1COC2(C(C3C(O2)C(=O)C4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)C(C1OC1C(C(C(C(O1)C)O)O)O)O
• SMILES (Isomeric): C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C(=O)[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)[C@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C)O)O)O)O
• InChI: InChI=1S/C49H76O23/c1-16-13-65-49(42(62)38(16)69-44-36(60)33(57)29(53)18(3)66-44)17(2)27-40(72-49)32(56)28-22-8-7-20-11-21(50)12-26(48(20,6)23(22)9-10-47(27,28)5)68-46-41(71-45-37(61)34(58)30(54)19(4)67-45)39(25(52)15-64-46)70-43-35(59)31(55)24(51)14-63-43/h7,16-19,21-31,33-46,50-55,57-62H,8-15H2,1-6H3/t16-,17-,18+,19-,21+,22+,23-,24+,25-,26+,27-,28+,29-,30-,31-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44-,45-,46-,47+,48-,49-/m0/s1
• InChI Key: VSQUWGKBZKYBQR-OYHQEKSLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₆O₂₃
• Molecular Weight: 1033.10 g/mol
• Exact Mass: 1032.47773867 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: -3.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.53%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.07%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.26%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	96.10%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.41%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.16%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.69%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.65%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.50%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.41%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.94%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.40%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.29%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	87.08%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.42%	93.04%
CHEMBL325	Q13547	Histone deacetylase 1	84.75%	95.92%
CHEMBL3401	O75469	Pregnane X receptor	83.51%	94.73%
CHEMBL1871	P10275	Androgen Receptor	82.84%	96.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.66%	92.62%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.69%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.40%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	80.15%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.05%	95.89%

Plants that contains it

• Ornithogalum thyrsoides

Cross-Links

• PubChem: 101394577
• LOTUS: LTS0130805
• wikiData: Q105292448