5,10-Dihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrotetracene-1,6,11-trione

Details

• Internal ID: ed03328d-a15d-41a5-a7df-25a4b3e6de19
• Taxonomy: Benzenoids > Naphthacenes > Tetracenequinones
• IUPAC Name: 5,10-dihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrotetracene-1,6,11-trione
• SMILES (Canonical): CC1C(CCC(O1)OC2C(OC(CC2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C6C(=C5O)CC(CC6=O)(C)OC7CCC(C(O7)C)OC8CCC(=O)C(O8)C)O)C)OC9CCC(=O)C(O9)C
• SMILES (Isomeric): CC1C(CCC(O1)OC2C(OC(CC2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C6C(=C5O)CC(CC6=O)(C)OC7CCC(C(O7)C)OC8CCC(=O)C(O8)C)O)C)OC9CCC(=O)C(O9)C
• InChI: InChI=1S/C49H60O17/c1-21-31(50)9-13-38(59-21)63-35-11-15-40(61-23(35)3)65-48-25(5)58-37(18-33(48)52)26-7-8-27-42(44(26)54)46(56)29-17-28-30(47(57)43(29)45(27)55)19-49(6,20-34(28)53)66-41-16-12-36(24(4)62-41)64-39-14-10-32(51)22(2)60-39/h7-8,17,21-25,33,35-41,48,52,54,57H,9-16,18-20H2,1-6H3
• InChI Key: PODCUTRKQPEUAQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₆₀O₁₇
• Molecular Weight: 921.00 g/mol
• Exact Mass: 920.38305044 g/mol
• Topological Polar Surface Area (TPSA): 229.00 Ų
• XlogP: 5.00

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	99.80%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.43%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	96.93%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.89%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.08%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.37%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.28%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.89%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.16%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.00%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	91.75%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.21%	99.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.17%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.09%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	90.82%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.66%	95.89%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.42%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.98%	90.71%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.77%	85.11%
CHEMBL2056	P21728	Dopamine D1 receptor	85.52%	91.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.36%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.57%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.03%	97.25%
CHEMBL259	P32245	Melanocortin receptor 4	82.08%	95.38%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.89%	83.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.35%	82.67%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.50%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76513741
• LOTUS: LTS0216987
• wikiData: Q105035805