2-[6-[5-[(4R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

Details

• Internal ID: ecc0a5f7-8c23-4102-8d75-2d51287a988c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: 2-[6-[5-[(4R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• SMILES (Canonical): CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
• SMILES (Isomeric): CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3C[C@@](C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
• InChI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/t24?,25?,26?,27?,28?,29?,30?,32?,33?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46-/m1/s1
• InChI Key: WBPYTXDJUQJLPQ-VWECPSSHSA-N
• Popularity: 47 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₇NO₁₇
• Molecular Weight: 916.10 g/mol
• Exact Mass: 915.51914999 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 1.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.46%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.03%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.34%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.50%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.37%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.95%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.88%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.64%	100.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.53%	82.38%
CHEMBL1951	P21397	Monoamine oxidase A	86.80%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.56%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.45%	97.36%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.64%	90.08%
CHEMBL3401	O75469	Pregnane X receptor	84.64%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.63%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.31%	85.14%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	84.08%	95.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.77%	96.90%
CHEMBL1902	P62942	FK506-binding protein 1A	82.74%	97.05%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.45%	83.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.41%	92.94%
CHEMBL5957	P21589	5'-nucleotidase	82.10%	97.78%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.10%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.15%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137704920
• LOTUS: LTS0131000
• wikiData: Q105300917