[6-[6-[[4,10-Dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

Details

• Internal ID: b99aa1e5-e0b5-46e7-bc49-c42631da2b97
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: [6-[6-[[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• SMILES (Canonical): CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O
• SMILES (Isomeric): CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O
• InChI: InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3
• InChI Key: IEMDOFXTVAPVLX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₇NO₁₄
• Molecular Weight: 786.00 g/mol
• Exact Mass: 785.45615581 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 2.40

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	97.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.74%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.38%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.29%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	91.04%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.32%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.91%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.89%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.84%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.76%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.89%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.74%	91.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.73%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.18%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.08%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.01%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.28%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.19%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.00%	94.33%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	83.00%	91.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.72%	95.89%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	82.26%	88.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.98%	100.00%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.25%	98.57%

Plants that contains it

• Seriphidium leucodes

Cross-Links

• PubChem: 3835
• LOTUS: LTS0081837
• wikiData: Q105111849