N-Hydroxyrobustine

Details

• Internal ID: 436cb10f-ae02-4e2c-aed0-8be8f8e10e7f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(1S,2R,4S,5'S,6S,7S,8R,9S,12R,13R,16S)-1'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)N(C1)O
• SMILES (Isomeric): C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)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[C@H]9[C@H]([C@H]([C@H](CO9)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)O)O)C)C)C)N(C1)O
• InChI: InChI=1S/C50H81NO20/c1-20-9-14-50(51(62)17-20)21(2)32-30(71-50)16-28-26-8-7-24-15-25(10-12-48(24,5)27(26)11-13-49(28,32)6)66-47-43(70-46-40(61)37(58)34(55)23(4)65-46)42(69-44-38(59)35(56)29(53)19-63-44)41(31(18-52)67-47)68-45-39(60)36(57)33(54)22(3)64-45/h7,20-23,25-47,52-62H,8-19H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,47+,48-,49-,50-/m0/s1
• InChI Key: HNMOCCUDUXOCOP-SQMGOVNCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₁NO₂₀
• Molecular Weight: 1016.20 g/mol
• Exact Mass: 1015.53519397 g/mol
• Topological Polar Surface Area (TPSA): 309.00 Ų
• XlogP: -0.50

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	99.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.59%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.48%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.24%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	94.77%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.00%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.97%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.75%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.54%	89.00%
CHEMBL233	P35372	Mu opioid receptor	90.30%	97.93%
CHEMBL2581	P07339	Cathepsin D	89.37%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.66%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.53%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.20%	95.89%
CHEMBL332	P03956	Matrix metalloproteinase-1	86.98%	94.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.94%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.60%	94.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.00%	98.46%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.93%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.69%	95.50%
CHEMBL1914	P06276	Butyrylcholinesterase	82.69%	95.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.33%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.25%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.33%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.20%	92.50%
CHEMBL5028	O14672	ADAM10	80.61%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.39%	97.33%

Plants that contains it

• Solanum robustum

Cross-Links

• PubChem: 163091876
• LOTUS: LTS0245639
• wikiData: Q105030944