CID 139587703

Details

• Internal ID: be6a1b7a-c4ef-4464-af55-66a69c2d1646
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: 15-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-8-[(2R,4R,5R,6R)-5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,14-dihydroxy-18-(4-hydroxyphenyl)-6-methyl-20-oxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),9,13,15,17-hexaene-4,12,19-trione
• SMILES (Canonical): CC1CC(=O)C2(C3=C(C=CC2(C1)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)O)O)N(C)C)C(=O)C6=C(C(=CC7=C(C(=O)OC3=C76)C8=CC=C(C=C8)O)C9CC(C(C(O9)C)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=CC3=C(C(=O)OC4=C3C(=C2O)C(=O)C5=C4C6(C(=O)CC(CC6(C=C5)O[C@@H]7C[C@H]([C@H]([C@H](O7)C)O[C@@H]8C[C@H]([C@H]([C@H](O8)C)O)O)N(C)C)C)O)C9=CC=C(C=C9)O)O)O
• InChI: InChI=1S/C47H55NO16/c1-19-13-32(52)47(58)38-25(11-12-46(47,18-19)64-34-15-28(48(5)6)43(22(4)61-34)62-33-17-30(51)40(54)21(3)60-33)41(55)37-36-27(14-26(42(37)56)31-16-29(50)39(53)20(2)59-31)35(45(57)63-44(36)38)23-7-9-24(49)10-8-23/h7-12,14,19-22,28-31,33-34,39-40,43,49-51,53-54,56,58H,13,15-18H2,1-6H3/t19?,20-,21-,22-,28-,29-,30-,31-,33-,34-,39-,40+,43+,46?,47?/m1/s1
• InChI Key: UQUWTRHBIDIQNA-ABGHLAJSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₅₅NO₁₆
• Molecular Weight: 889.90 g/mol
• Exact Mass: 889.35208467 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: 0.10

Synonyms

There are no found synonyms.

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	99.73%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.05%	91.49%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	99.04%	95.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.70%	85.14%
CHEMBL2581	P07339	Cathepsin D	98.64%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.54%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.75%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.01%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.14%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.53%	96.21%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	93.42%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.81%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.40%	99.23%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	91.67%	96.69%
CHEMBL242	Q92731	Estrogen receptor beta	91.18%	98.35%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.24%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.22%	95.78%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.01%	93.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.97%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.63%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.29%	96.67%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.79%	96.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.25%	92.68%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.63%	92.94%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.53%	85.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.51%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.50%	95.83%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.32%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.91%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.27%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587703
• LOTUS: LTS0078606
• wikiData: Q77572251