(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfo-tetrahydropyran-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxy-propanoic acid

Details

• Internal ID: eacb041a-bc97-4c21-9a11-c64bda940684
• Taxonomy: Benzenoids > Naphthacenes > Tetracenequinones
• IUPAC Name: (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid
• InChI: InChI=1S/C41H46N2O22S/c1-11-5-17-24(31(51)21(11)38(55)43-18(9-44)39(56)57)23-15(8-16-25(32(23)52)28(48)14-6-13(61-4)7-19(46)22(14)27(16)47)29(49)35(17)64-40-33(53)36(26(42-3)12(2)62-40)65-41-34(54)37(66(58,59)60)30(50)20(10-45)63-41/h5-8,12,18,20,26,29-30,33-37,40-42,44-46,49-54H,9-10H2,1-4H3,(H,43,55)(H,56,57)(H,58,59,60)/t12-,18-,20-,26+,29+,30-,33-,34-,35+,36+,37+,40+,41+/m1/s1
• InChI Key: MQZAUPZFCCVIFR-GVIWZBKTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₆N₂O₂₂S
• Molecular Weight: 950.90 g/mol
• Exact Mass: 950.22629227 g/mol
• Topological Polar Surface Area (TPSA): 404.00 Ų
• XlogP: -2.90

Synonyms

• D-Serine, N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-(3-O-sulfo-.beta.-D-glucopyranosyl)-.beta.-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-, (5S-trans)-

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	98.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.32%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	96.54%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.84%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.61%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	94.19%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	93.90%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.62%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.27%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.21%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	92.91%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.98%	91.07%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.51%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.45%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.18%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.96%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.27%	96.90%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.92%	93.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.94%	99.23%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.05%	92.68%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.57%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.39%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.29%	95.83%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.91%	94.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.51%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	81.03%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.66%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.45%	85.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.01%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 461576
• LOTUS: LTS0163564
• wikiData: Q105170411