Camellioside B

Details

• Internal ID: 885e096b-d005-44d4-8ef4-b1c8c16fc724
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4R,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-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-hydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC(=O)OC1C(OC(C(C1O)O)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(=O)C7(C6CC(CC7)(C)C)O)C)C)C)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)CO
• SMILES (Isomeric): CC(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC(=O)[C@@]7([C@H]6CC(CC7)(C)C)O)C)C)C)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)CO
• InChI: InChI=1S/C55H86O25/c1-22(59)72-40-27(21-58)75-47(38(67)36(40)65)80-44-41(77-48-43(35(64)33(62)26(20-57)74-48)79-46-37(66)34(63)32(61)25(19-56)73-46)39(68)42(45(69)70)78-49(44)76-31-12-13-52(6)28(51(31,4)5)11-14-53(7)29(52)10-9-23-24-17-50(2,3)15-16-55(24,71)30(60)18-54(23,53)8/h9,24-29,31-44,46-49,56-58,61-68,71H,10-21H2,1-8H3,(H,69,70)/t24-,25+,26+,27+,28-,29+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,46-,47-,48-,49+,52-,53+,54+,55+/m0/s1
• InChI Key: LMZLCIKMDCPHLL-QWSKOPIRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₆O₂₅
• Molecular Weight: 1147.30 g/mol
• Exact Mass: 1146.54581822 g/mol
• Topological Polar Surface Area (TPSA): 397.00 Ų
• XlogP: -0.30

Synonyms

• CHEMBL2087221
• LMZLCIKMDCPHLL-QWSKOPIRSA-
• DTXSID601099032
• 378244-83-8
• (3I(2))-17-Hydroxy-16-oxo-28-norolean-12-en-3-yl O-I(2)-D-glucopyranosyl-(1a2)-O-I(2)-D-galactopyranosyl-(1a3)-O-[4-O-acetyl-I(2)-D-galactopyranosyl-(1a2)]-I(2)-D-glucopyranosiduronic acid
• InChI=1/C55H86O25/c1-22(59)72-40-27(21-58)75-47(38(67)36(40)65)80-44-41(77-48-43(35(64)33(62)26(20-57)74-48)79-46-37(66)34(63)32(61)25(19-56)73-46)39(68)42(45(69)70)78-49(44)76-31-12-13-52(6)28(51(31,4)5)11-14-53(7)29(52)10-9-23-24-17-50(2,3)15-16-55(24,7

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	97.47%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.07%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.51%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	90.70%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.66%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.58%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.45%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.34%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	88.16%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.11%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.11%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.48%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.28%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.58%	95.89%

Plants that contains it

• Camellia japonica

Cross-Links

• PubChem: 21633817
• LOTUS: LTS0133037
• wikiData: Q105154210