[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bR,7R,8aR,10S,12aS,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 9e33230e-7ece-4c3d-acd0-76763f042add
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bR,7R,8aR,10S,12aS,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC(=O)NC1C(C(C(OC1OC2CCC3(C4CC=C5C6CC(CCC6(CCC5(C4(C(CC3C2(C)C)O)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(CO8)(CO)O)O)(C)C)C)COC9C(C(C(CO9)O)O)O)O)OC1C(C(C(CO1)O)O)O
• SMILES (Isomeric): CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@@]3([C@H]4CC=C5[C@@H]6CC(CC[C@@]6(CC[C@]5([C@@]4([C@@H](C[C@H]3C2(C)C)O)C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@](CO8)(CO)O)O)(C)C)C)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
• InChI: InChI=1S/C59H95NO26/c1-25(63)60-36-44(84-49-43(73)38(68)29(65)21-78-49)40(70)31(22-79-48-42(72)37(67)28(64)20-77-48)82-47(36)83-35-11-12-55(6)32-10-9-26-27-18-53(2,3)13-15-58(27,16-14-56(26,7)57(32,8)34(66)17-33(55)54(35,4)5)52(75)86-50-45(41(71)39(69)30(19-61)81-50)85-51-46(74)59(76,23-62)24-80-51/h9,27-51,61-62,64-74,76H,10-24H2,1-8H3,(H,60,63)/t27-,28-,29+,30+,31+,32+,33-,34+,35-,36+,37-,38-,39+,40+,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,55+,56+,57-,58-,59+/m0/s1
• InChI Key: HADBLUBGVMJWKU-FFDVOONYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₅NO₂₆
• Molecular Weight: 1234.40 g/mol
• Exact Mass: 1233.61423214 g/mol
• Topological Polar Surface Area (TPSA): 422.00 Ų
• XlogP: -2.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.11%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.61%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.01%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.72%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.57%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.97%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	91.32%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.73%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.97%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.87%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.33%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.32%	96.95%
CHEMBL2581	P07339	Cathepsin D	89.26%	98.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.84%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	87.45%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.68%	91.19%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.23%	95.83%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.70%	91.24%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.26%	86.92%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.96%	95.17%
CHEMBL5028	O14672	ADAM10	83.66%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.83%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.73%	99.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.55%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.04%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.01%	97.14%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.41%	92.86%

Plants that contains it

• Entada rheedii

Cross-Links

• PubChem: 163031620
• LOTUS: LTS0062614
• wikiData: Q105024794