(1R,15S,16S,17S)-16-ethenyl-4-hydroxy-5-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one

Details

• Internal ID: 0c3d65c8-9956-42fa-90ae-fce2f92858ae
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (1R,15S,16S,17S)-16-ethenyl-4-hydroxy-5-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one
• SMILES (Canonical): COC1=C(C=C2C3CC4C(C(OC=C4C(=O)N3CCC2=C1)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C=C)O
• SMILES (Isomeric): COC1=C(C=C2[C@H]3C[C@H]4[C@@H]([C@@H](OC=C4C(=O)N3CCC2=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C=C)O
• InChI: InChI=1S/C31H41NO15/c1-3-13-15-7-17-14-8-18(34)19(42-2)6-12(14)4-5-32(17)28(41)16(15)10-43-29(13)47-31-27(40)25(38)23(36)21(46-31)11-44-30-26(39)24(37)22(35)20(9-33)45-30/h3,6,8,10,13,15,17,20-27,29-31,33-40H,1,4-5,7,9,11H2,2H3/t13-,15-,17+,20+,21+,22+,23+,24-,25-,26+,27+,29-,30-,31-/m0/s1
• InChI Key: ALVDKZRKCLTXIO-BGINGPIKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₁NO₁₅
• Molecular Weight: 667.70 g/mol
• Exact Mass: 667.24761960 g/mol
• Topological Polar Surface Area (TPSA): 238.00 Ų
• XlogP: -2.30

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	98.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.78%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.52%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.47%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.47%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.82%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.85%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.75%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.51%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.93%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.44%	89.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.96%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.61%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.41%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.75%	95.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.58%	92.94%
CHEMBL1902	P62942	FK506-binding protein 1A	85.02%	97.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.99%	99.17%
CHEMBL3820	P35557	Hexokinase type IV	83.00%	91.96%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.78%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.86%	90.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.41%	97.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.27%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.03%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162842328
• LOTUS: LTS0078883
• wikiData: Q104914381