(2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16R,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]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: d9a021dd-5eb5-4438-9fb0-d07243b3f47e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16R,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]oxan-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)OC8C(C(C(C(O8)C)O)O)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[C@@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C
• InChI: InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-34(46)32(44)35(28(17-41)49-37)50-36-33(45)31(43)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35+,36+,37+,38-,39-/m0/s1
• InChI Key: IBVPROGUDFDQRN-ZGVYIUKQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₃NO₁₀
• Molecular Weight: 705.90 g/mol
• Exact Mass: 705.44519721 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: 2.80

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	99.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.57%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.08%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.17%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	95.59%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.22%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.97%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.43%	100.00%
CHEMBL2581	P07339	Cathepsin D	91.41%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.86%	89.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	89.34%	98.46%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.95%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.25%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.67%	96.90%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.28%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.80%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.65%	92.86%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.47%	86.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.37%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.19%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.01%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.55%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.28%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.05%	95.56%

Plants that contains it

• Fritillaria stenanthera

Cross-Links

• PubChem: 162947231
• LOTUS: LTS0078261
• wikiData: Q105110789