(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,10R,14S,15R,16S,17R,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]oxane-3,4,5-triol

Details

• Internal ID: d54d8e09-075b-418e-ae2a-6368e6a90096
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,10R,14S,15R,16S,17R,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]oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)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(CCC5[C@H]4CC=C6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C
• InChI: InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/t17-,18+,20?,21+,22?,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1
• InChI Key: IDGKMGZVTKHZDA-QDFBTNNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₃NO₆
• Molecular Weight: 559.80 g/mol
• Exact Mass: 559.38728841 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: 4.50

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	99.20%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.21%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	96.85%	89.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.42%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.38%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.36%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.47%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.70%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.51%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.58%	95.89%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.06%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.56%	89.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.53%	98.46%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.10%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.82%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.12%	92.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.71%	92.86%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.05%	96.90%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.32%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.16%	95.50%

Plants that contains it

• Clerodendrum calamitosum
• Rhinacanthus nasutus
• Solanum tuberosum

Cross-Links

• PubChem: 160496
• LOTUS: LTS0043225
• wikiData: Q104916478