Camellioside D

Details

• Internal ID: 64688a7a-3ae3-4df3-848e-383d223348d9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O
• InChI: InChI=1S/C54H88O24/c1-49(2)14-15-54(21-58)23(16-49)22-8-9-28-51(5)12-11-30(50(3,4)27(51)10-13-52(28,6)53(22,7)17-29(54)59)74-48-43(78-46-38(67)35(64)32(61)25(19-56)72-46)40(39(68)41(76-48)44(69)70)75-47-42(36(65)33(62)26(20-57)73-47)77-45-37(66)34(63)31(60)24(18-55)71-45/h8,23-43,45-48,55-68H,9-21H2,1-7H3,(H,69,70)/t23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,45-,46-,47-,48+,51-,52+,53+,54+/m0/s1
• InChI Key: LCUYLFDTSIUOCT-VTKJNYOFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₄
• Molecular Weight: 1121.30 g/mol
• Exact Mass: 1120.56655367 g/mol
• Topological Polar Surface Area (TPSA): 394.00 Ų
• XlogP: 0.80

Synonyms

• CHEMBL2087222
• LCUYLFDTSIUOCT-VTKJNYOFSA-
• InChI=1/C54H88O24/c1-49(2)14-15-54(21-58)23(16-49)22-8-9-28-51(5)12-11-30(50(3,4)27(51)10-13-52(28,6)53(22,7)17-29(54)59)74-48-43(78-46-38(67)35(64)32(61)25(19-56)72-46)40(39(68)41(76-48)44(69)70)75-47-42(36(65)33(62)26(20-57)73-47)77-45-37(66)34(63)31(60

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	95.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.13%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.99%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.46%	90.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.58%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.13%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.86%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.17%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.73%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.53%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.34%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.97%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.77%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.30%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.81%	93.00%
CHEMBL5028	O14672	ADAM10	80.80%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.65%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.27%	94.33%

Plants that contains it

• Camellia japonica

Cross-Links

• PubChem: 21633819
• LOTUS: LTS0085750
• wikiData: Q105150006