(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,10R,11S,14S,15R,16S,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 9b3504d6-393d-413c-88a8-12c6540dd60d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,10R,11S,14S,15R,16S,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C
• SMILES (Isomeric): C[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)C)O)O)O)C)C)C
• InChI: InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21+,23-,24+,25-,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1
• InChI Key: ZGVSETXHNHBTRK-SMQJHKSSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₃NO₁₅
• Molecular Weight: 868.10 g/mol
• Exact Mass: 867.49802062 g/mol
• Topological Polar Surface Area (TPSA): 241.00 Ų
• XlogP: 1.80

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	99.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.44%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.87%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	94.95%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.54%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.39%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.03%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.29%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.43%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.76%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.04%	95.89%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	87.23%	98.46%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.07%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.73%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	84.21%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.23%	97.36%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.74%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.60%	96.90%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.28%	94.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.08%	86.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.19%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.05%	95.56%

Plants that contains it

• Solanum dasyphyllum
• Solanum nigrum
• Solanum stoloniferum
• Solanum tuberosum

Cross-Links

• PubChem: 134784057
• LOTUS: LTS0165685
• wikiData: Q104391983