Murucin 1

Details

• Internal ID: 94652121-1dbc-4f72-8a40-444e2c10217f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,5S,6R,7R,8R,22R,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl] dodecanoate
• SMILES (Canonical): CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)C)C)OC5C(C(C(C(O5)C)OC(=O)C)O)OC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](OC3[C@@H]([C@@H]2O)OC(=O)CCCCCCCCCC(O[C@H]4[C@H](O3)[C@H]([C@@H]([C@H](O4)C)O)O)CCCCC)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
• InChI: InChI=1S/C60H104O25/c1-8-10-12-13-14-15-18-21-25-29-39(63)80-53-47(71)51(83-60-55(46(70)49(33(4)74-60)77-36(7)62)84-56-45(69)43(67)42(66)38(31-61)79-56)34(5)75-58(53)82-50-35(6)76-59-54(48(50)72)81-40(64)30-26-22-19-16-17-20-24-28-37(27-23-11-9-2)78-57-52(85-59)44(68)41(65)32(3)73-57/h32-35,37-38,41-61,65-72H,8-31H2,1-7H3/t32-,33+,34+,35+,37?,38-,41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52-,53-,54-,55-,56+,57+,58+,59?,60+/m1/s1
• InChI Key: TUDUJRAYAQOSHP-NRAIBJJHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₁₀₄O₂₅
• Molecular Weight: 1225.50 g/mol
• Exact Mass: 1224.68666880 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 6.30

Synonyms

• CHEMBL500201

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	99.04%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	96.45%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.38%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.99%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.86%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.03%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.59%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.37%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	89.99%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.72%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.04%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.46%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.40%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.14%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.99%	92.62%
CHEMBL220	P22303	Acetylcholinesterase	83.93%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.93%	94.33%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	83.31%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.74%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.66%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.05%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.01%	92.86%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.96%	82.50%
CHEMBL3401	O75469	Pregnane X receptor	81.68%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.67%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.57%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.47%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.00%	99.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.98%	96.61%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.15%	92.08%

Plants that contains it

• Ipomoea murucoides

Cross-Links

• PubChem: 44559236
• LOTUS: LTS0215203
• wikiData: Q105264679