[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-1-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pent-4-enoate

Details

• Internal ID: 214475ca-b047-4c64-9add-b944becbedc5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(1R,3R,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-1-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pent-4-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC(C6C(=O)C)OC(=O)CCC(=C)COC7C(C(C(C(O7)CO)O)O)O)C)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3C[C@@H](CC4=CC[C@@H]5[C@@H]([C@@]34C)CC[C@]6([C@H]5C[C@@H]([C@@H]6C(=O)C)OC(=O)CCC(=C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)O)O)O)O)O
• InChI: InChI=1S/C44H68O19/c1-18(16-57-40-37(55)36(54)34(52)28(15-45)61-40)6-9-30(49)60-27-14-25-23-8-7-21-12-22(47)13-29(44(21,5)24(23)10-11-43(25,4)31(27)19(2)46)62-42-39(33(51)26(48)17-58-42)63-41-38(56)35(53)32(50)20(3)59-41/h7,20,22-29,31-42,45,47-48,50-56H,1,6,8-17H2,2-5H3/t20-,22+,23+,24-,25-,26-,27-,28+,29+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43-,44-/m0/s1
• InChI Key: VJONGHKCIXZWJG-RHEGOXSLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₁₉
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.43547994 g/mol
• Topological Polar Surface Area (TPSA): 301.00 Ų
• XlogP: -1.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.51%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.47%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.61%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.82%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.54%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	90.57%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.53%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.02%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.68%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.80%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.11%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	85.67%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.47%	96.00%
CHEMBL5028	O14672	ADAM10	84.62%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.53%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.13%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.05%	91.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.83%	97.25%

Plants that contains it

• Dracaena angustifolia

Cross-Links

• PubChem: 11115635
• LOTUS: LTS0065531
• wikiData: Q105287404