(3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 8f4d3505-66ac-471e-a715-32618ef0d930
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)O)(C)C)C(=O)O)O)C)C)C)NC(=O)C)O)O)OC8C(C(C(CO8)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC([C@H](C7)O)(C)C)C(=O)O)O)C)C)C)NC(=O)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O
• InChI: InChI=1S/C49H79NO18/c1-21-33(55)37(59)39(68-41-38(60)34(56)25(52)19-63-41)42(65-21)64-20-26-35(57)36(58)32(50-22(2)51)40(66-26)67-31-13-14-46(7)27(45(31,5)6)12-15-47(8)28(46)11-10-23-24-16-44(3,4)29(53)18-49(24,43(61)62)30(54)17-48(23,47)9/h10,21,24-42,52-60H,11-20H2,1-9H3,(H,50,51)(H,61,62)/t21-,24+,25-,26-,27+,28-,29+,30-,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,41+,42-,46+,47-,48-,49-/m1/s1
• InChI Key: CZNVTQBHIFLJPM-FSNQEJLMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₉NO₁₈
• Molecular Weight: 970.10 g/mol
• Exact Mass: 969.52971467 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: 0.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.15%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.64%	97.36%
CHEMBL221	P23219	Cyclooxygenase-1	90.79%	90.17%
CHEMBL5028	O14672	ADAM10	89.22%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.50%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.88%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	85.69%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	84.39%	94.73%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.35%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.10%	92.50%
CHEMBL2581	P07339	Cathepsin D	84.01%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.37%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.14%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.76%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.69%	97.09%
CHEMBL5957	P21589	5'-nucleotidase	81.24%	97.78%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.07%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	80.78%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.44%	99.17%

Plants that contains it

• Acacia victoriae
• Albizia adianthifolia

Cross-Links

• PubChem: 11051331
• LOTUS: LTS0020578
• wikiData: Q104972929