(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,7S,10R,11S,14S,15R,16R,17R,20R,23S)-14-(hydroxymethyl)-10,16,20-trimethyl-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: dbf360db-2356-4ff9-84b2-8aad90fa21be
• 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,2R,7S,10R,11S,14S,15R,16R,17R,20R,23S)-14-(hydroxymethyl)-10,16,20-trimethyl-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)CO)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)O)C)CO)C
• InChI: InChI=1S/C33H53NO7/c1-17-4-7-24-18(2)27-25(34(24)14-17)13-23-21-6-5-19-12-20(40-31-30(39)29(38)28(37)26(15-35)41-31)8-10-32(19,3)22(21)9-11-33(23,27)16-36/h5,17-18,20-31,35-39H,4,6-16H2,1-3H3/t17-,18+,20+,21-,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+/m1/s1
• InChI Key: PELDOJNAKPMYLQ-VXCSKQSLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₃NO₇
• Molecular Weight: 575.80 g/mol
• Exact Mass: 575.38220303 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 3.10

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	99.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.58%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	97.15%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.36%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.96%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.40%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.18%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.88%	100.00%
CHEMBL2581	P07339	Cathepsin D	90.49%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	89.52%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.85%	89.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.23%	98.46%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.96%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.74%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.59%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.16%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.97%	96.90%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.93%	93.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.85%	86.92%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.01%	97.14%

Plants that contains it

• Veratrum lobelianum

Cross-Links

• PubChem: 163097932
• LOTUS: LTS0070524
• wikiData: Q105207166