(3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-1-[(2S,4R,5S)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-1-oxopropan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

Details

• Internal ID: 5d4ba6f2-631d-4616-83a9-c31bd40d13c3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-1-[(2S,4R,5S)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-1-oxopropan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
• SMILES (Canonical): CC1CC(OC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)C(C)C3C(=O)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C
• SMILES (Isomeric): C[C@@H]1C[C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)[C@@H](C)[C@H]3C(=O)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C
• InChI: InChI=1S/C51H80O23/c1-18-13-28(69-45(18)74-48-41(64)38(61)35(58)29(16-52)70-48)32(55)19(2)31-27(54)15-26-24-8-7-22-14-23(9-11-50(22,5)25(24)10-12-51(26,31)6)68-49-44(73-47-40(63)37(60)34(57)21(4)67-47)42(65)43(30(17-53)71-49)72-46-39(62)36(59)33(56)20(3)66-46/h7,18-21,23-26,28-31,33-49,52-53,56-65H,8-17H2,1-6H3/t18-,19+,20+,21+,23+,24-,25+,26+,28+,29-,30-,31+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45+,46+,47+,48+,49-,50+,51+/m1/s1
• InChI Key: UIARJAYMUVTPIU-NMUKFPLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₀O₂₃
• Molecular Weight: 1061.20 g/mol
• Exact Mass: 1060.50903879 g/mol
• Topological Polar Surface Area (TPSA): 360.00 Ų
• XlogP: -2.20

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	99.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.44%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.85%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	94.42%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.31%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.90%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.16%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.90%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.35%	94.75%
CHEMBL5255	O00206	Toll-like receptor 4	88.21%	92.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.08%	90.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.89%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.84%	96.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.02%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.45%	95.56%
CHEMBL237	P41145	Kappa opioid receptor	84.87%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.59%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.67%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.36%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.28%	93.04%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.18%	97.36%

Plants that contains it

• Solanum anguivi

Cross-Links

• PubChem: 11062115
• LOTUS: LTS0069083
• wikiData: Q105157056