Albinoside I

Details

• Internal ID: e3c452f5-6afe-449c-838e-6d49be0a9844
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(1S,3R,4S,5S,6R,8R,10S,22R,23R,24R,25S,27S,29R,30S,31S,32R,34R,37R,38S,39S,40R)-40-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5,23,30,31,38,39-heptahydroxy-6,25,32-trimethyl-20-oxo-10-propyl-2,7,9,21,26,28,33,35,41-nonaoxapentacyclo[35.3.1.03,8.022,27.029,34]hentetracontan-24-yl] (2R,3R)-3-hydroxy-2-methylbutanoate
• SMILES (Canonical): CCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OCC4C(C(C(C(O4)OC5C(C(C(OC5O1)C)O)O)OC6C(C(C(C(O6)C)OC(=O)C)O)O)O)O)C)O)O)C)OC(=O)C(C)C(C)O)O
• SMILES (Isomeric): CCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O1)C)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC(=O)C)O)O)O)O)C)O)O)C)OC(=O)[C@H](C)[C@@H](C)O)O
• InChI: InChI=1S/C51H86O26/c1-9-17-28-18-15-13-11-10-12-14-16-19-30(54)73-45-39(63)41(74-46(64)21(2)22(3)52)26(7)69-50(45)76-42-34(58)31(55)23(4)66-48(42)65-20-29-33(57)36(60)44(75-47-38(62)37(61)40(25(6)68-47)70-27(8)53)51(72-29)77-43-35(59)32(56)24(5)67-49(43)71-28/h21-26,28-29,31-45,47-52,55-63H,9-20H2,1-8H3/t21-,22-,23-,24-,25+,26+,28+,29-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44-,45-,47+,48-,49+,50+,51+/m1/s1
• InChI Key: IZXAJJIHCIQBDV-QZAYOBNPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₆O₂₆
• Molecular Weight: 1115.20 g/mol
• Exact Mass: 1114.54073284 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: -0.20

Synonyms

• CHEMBL2146618

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
CHEMBL2581	P07339	Cathepsin D	98.73%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.88%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.56%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.50%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	93.02%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.73%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.61%	92.62%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.57%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.50%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.19%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.01%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	88.72%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.46%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.61%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.57%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.73%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.25%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.63%	97.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.39%	97.47%
CHEMBL5255	O00206	Toll-like receptor 4	83.56%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.26%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.57%	90.71%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.56%	95.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.19%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.73%	96.90%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.58%	85.14%
CHEMBL4072	P07858	Cathepsin B	80.77%	93.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.70%	99.17%

Plants that contains it

• Ipomoea alba

Cross-Links

• PubChem: 71452845
• LOTUS: LTS0241694
• wikiData: Q105123564