xanifolia-Y2

Details

• Internal ID: 3dcf8d2e-e30e-44fc-a695-bfa595e2fadc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-4,7,8-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C(=CC)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)O)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](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C
• InChI: InChI=1S/C56H86O24/c1-11-23(3)46(70)79-43-44(80-47(71)24(4)12-2)56(22-59)26(19-51(43,5)6)25-13-14-29-52(7)17-16-31(55(10,72)30(52)15-18-53(29,8)54(25,9)41(66)42(56)67)75-50-40(78-49-36(64)34(62)32(60)27(20-57)73-49)38(37(65)39(77-50)45(68)69)76-48-35(63)33(61)28(21-58)74-48/h11-13,26-44,48-50,57-67,72H,14-22H2,1-10H3,(H,68,69)/b23-11-,24-12-/t26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,43-,44-,48-,49-,50+,52+,53+,54-,55+,56-/m0/s1
• InChI Key: RBEXMYNTMLMUII-IROTWWIXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₆O₂₄
• Molecular Weight: 1143.30 g/mol
• Exact Mass: 1142.55090361 g/mol
• Topological Polar Surface Area (TPSA): 388.00 Ų
• XlogP: 1.50

Synonyms

• CHEMBL450255

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	99.37%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.19%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.67%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.46%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.47%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.37%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.60%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.65%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.20%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.61%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.07%	91.07%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.96%	95.50%
CHEMBL4208	P20618	Proteasome component C5	83.58%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.14%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.98%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.67%	96.21%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.80%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.72%	96.90%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.71%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.64%	97.09%

Plants that contains it

• Xanthoceras sorbifolium

Cross-Links

• PubChem: 44560533
• LOTUS: LTS0220613
• wikiData: Q105233083