Murucoidin Ix

Details

• Internal ID: 0c493584-7a93-4b10-bce9-55ee9ce0a73b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(C)C)O)O)OC5C(C(C(C(O5)C)O)O)O)OC(=O)C(C)CC)C)OC6C(C(C(OC6O1)C)O)O)O
• SMILES (Isomeric): CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C(C)C)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)[C@@H](C)CC)C)O[C@@H]6[C@H]([C@H]([C@H](O[C@H]6O1)C)O)O)O
• InChI: InChI=1S/C55H94O24/c1-11-13-19-22-32-23-20-17-15-14-16-18-21-24-33(56)73-45-41(64)53(78-46-37(60)35(58)28(7)68-54(46)72-32)70-30(9)43(45)77-55-48(75-50(66)26(5)12-2)47(79-51-39(62)36(59)34(57)27(6)67-51)44(31(10)71-55)76-52-40(63)38(61)42(29(8)69-52)74-49(65)25(3)4/h25-32,34-48,51-55,57-64H,11-24H2,1-10H3/t26-,27-,28+,29-,30-,31-,32-,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,51-,52-,53-,54-,55-/m0/s1
• InChI Key: OABUSCWFFVADDF-YWDYIOCLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₄O₂₄
• Molecular Weight: 1139.30 g/mol
• Exact Mass: 1138.61350386 g/mol
• Topological Polar Surface Area (TPSA): 333.00 Ų
• XlogP: 4.10

Synonyms

• CHEMBL508465

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	99.18%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.72%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.99%	92.62%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	93.62%	90.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.73%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.85%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	90.34%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.06%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.99%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.52%	83.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.99%	93.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.83%	97.36%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.57%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.44%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.47%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.23%	97.09%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.16%	98.57%
CHEMBL4072	P07858	Cathepsin B	85.63%	93.67%
CHEMBL1914	P06276	Butyrylcholinesterase	85.53%	95.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.44%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.67%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.44%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.35%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.32%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.33%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.25%	95.56%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.72%	95.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.62%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	80.21%	94.73%
CHEMBL5957	P21589	5'-nucleotidase	80.19%	97.78%

Plants that contains it

• Ipomoea murucoides

Cross-Links

• PubChem: 24898916
• LOTUS: LTS0044719
• wikiData: Q105188594