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

Details

• Internal ID: e1f4cfb6-5840-42c8-8e0d-f950c03599e5
• Taxonomy: Benzenoids > Naphthacenes > Tetracenequinones
• IUPAC Name: 2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3S,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NCC(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)NC
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NCC(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@@H]7[C@@H]([C@@H]([C@@H](CO7)O)O)O)NC
• InChI: InChI=1S/C39H42N2O18/c1-11-5-17-24(31(50)21(11)37(54)41-9-20(44)45)23-15(8-16-25(32(23)51)28(47)14-6-13(55-4)7-18(42)22(14)27(16)46)29(48)35(17)58-39-34(53)36(26(40-3)12(2)57-39)59-38-33(52)30(49)19(43)10-56-38/h5-8,12,19,26,29-30,33-36,38-40,42-43,48-53H,9-10H2,1-4H3,(H,41,54)(H,44,45)/t12-,19+,26-,29-,30+,33+,34-,35+,36-,38+,39-/m0/s1
• InChI Key: XTZUCVXVWVTYDG-WUCRNJOSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₂N₂O₁₈
• Molecular Weight: 826.80 g/mol
• Exact Mass: 826.24326249 g/mol
• Topological Polar Surface Area (TPSA): 321.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.33%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.88%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.80%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.30%	89.00%
CHEMBL4208	P20618	Proteasome component C5	95.20%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.61%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	94.32%	91.07%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.96%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	93.54%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.63%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.35%	94.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	89.64%	87.67%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.54%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	89.51%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.19%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.62%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.96%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.83%	99.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.57%	85.31%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.15%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.95%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.92%	97.36%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.77%	92.68%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.58%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163037028
• LOTUS: LTS0055083
• wikiData: Q105342015