methyl N-[6-[[(7Z,11Z,23Z)-17-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-23-hydroxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate

Details

• Internal ID: 7da314e7-2f49-4ee7-b126-4b01323e859e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl N-[6-[[(7Z,11Z,23Z)-17-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-23-hydroxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate
• InChI: InChI=1S/C67H100N2O24/c1-29-15-18-45(88-52-27-65(11,69(79)80)60(38(10)87-52)68-64(78)82-14)30(2)20-40-21-39(28-70)33(5)26-67(40)62(76)53(63(77)93-67)61(75)66(12)42(29)17-16-41-54(66)31(3)19-32(4)57(41)91-51-24-46(56(74)35(7)84-51)89-50-25-47(90-48-22-43(71)55(73)34(6)83-48)59(37(9)86-50)92-49-23-44(72)58(81-13)36(8)85-49/h15-17,20-21,31-38,40-52,54-60,70-75H,18-19,22-28H2,1-14H3,(H,68,78)/b29-15-,30-20-,61-53-
• InChI Key: LKSBZILVASNBPF-MMGHSCFSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₇H₁₀₀N₂O₂₄
• Molecular Weight: 1317.50 g/mol
• Exact Mass: 1316.66660206 g/mol
• Topological Polar Surface Area (TPSA): 350.00 Ų
• XlogP: 4.80

Synonyms

• 78798-08-0

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	99.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.92%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.96%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.16%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.77%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	92.60%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.03%	91.07%
CHEMBL221	P23219	Cyclooxygenase-1	91.60%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.46%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.38%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.89%	99.23%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.09%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	86.62%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.39%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.60%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.59%	85.14%
CHEMBL1871	P10275	Androgen Receptor	84.94%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.66%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.64%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.38%	91.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.60%	96.95%
CHEMBL5028	O14672	ADAM10	81.20%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.95%	97.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.90%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.49%	94.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.21%	92.94%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.00%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137699598
• LOTUS: LTS0072608
• wikiData: Q105153247