(6E,13E,15E)-16-[(2S,4S,6S)-6-[(3E,5E)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-5,6-dimethyloxan-3-yl]-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[[(3S,4S,5S)-4-methyl-2-oxo-5-phenyloxolan-3-yl]amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide

Details

• Internal ID: 970e7d7e-41e6-47f8-9510-2318cfc96242
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (6E,13E,15E)-16-[(2S,4S,6S)-6-[(3E,5E)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-5,6-dimethyloxan-3-yl]-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[[(3S,4S,5S)-4-methyl-2-oxo-5-phenyloxolan-3-yl]amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide
• InChI: InChI=1S/C59H92N2O14/c1-14-46(52(64)38(6)22-18-19-26-44-31-45(70-11)33-59(72-13,75-44)30-29-36(4)21-20-25-43-34-73-41(9)58(10,69)54(43)65)47(62)28-27-37(5)48(63)32-49(71-12)39(7)55(66)60-50(35(2)3)56(67)61-51-40(8)53(74-57(51)68)42-23-16-15-17-24-42/h15-27,35,38-41,43-54,62-65,69H,14,28-34H2,1-13H3,(H,60,66)(H,61,67)/b22-18+,25-20+,26-19+,36-21+,37-27+/t38?,39?,40-,41+,43-,44+,45-,46?,47?,48?,49?,50?,51-,52?,53-,54-,58+,59-/m0/s1
• InChI Key: OTPHGOIPHMPUPP-VERCOKNXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₂N₂O₁₄
• Molecular Weight: 1053.40 g/mol
• Exact Mass: 1052.65485561 g/mol
• Topological Polar Surface Area (TPSA): 232.00 Ų
• XlogP: 7.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.22%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.84%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	97.76%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.66%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.68%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.62%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.28%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.41%	95.56%
CHEMBL3776	Q14790	Caspase-8	91.60%	97.06%
CHEMBL1951	P21397	Monoamine oxidase A	91.59%	91.49%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.53%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.21%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.75%	100.00%
CHEMBL4072	P07858	Cathepsin B	90.09%	93.67%
CHEMBL5028	O14672	ADAM10	87.62%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.76%	99.17%
CHEMBL255	P29275	Adenosine A2b receptor	86.53%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.52%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.08%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.82%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.12%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.80%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.66%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.17%	97.25%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.05%	89.50%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.94%	80.00%
CHEMBL4208	P20618	Proteasome component C5	81.33%	90.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.06%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102093558
• LOTUS: LTS0229046
• wikiData: Q105199726