4-[6-[4-Amino-6-[4-amino-6-[[23-(dimethylamino)-10-[5-(dimethylamino)-4-hydroxy-3-methyloxan-2-yl]oxy-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7,9(14),15-hexaen-24-yl]oxy]-2,4-dimethyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-oxobutanoic acid

Details

• Internal ID: daf3bd60-67d6-4189-8a9c-51f978641606
• Taxonomy: Benzenoids > Naphthacenes > Tetracenequinones
• IUPAC Name: 4-[6-[4-amino-6-[4-amino-6-[[23-(dimethylamino)-10-[5-(dimethylamino)-4-hydroxy-3-methyloxan-2-yl]oxy-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7,9(14),15-hexaen-24-yl]oxy]-2,4-dimethyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-oxobutanoic acid
• InChI: InChI=1S/C60H86N4O22/c1-24-44(68)31(63(9)10)23-76-55(24)80-33-20-57(5,74)19-29-39(33)47(71)41-42(46(29)70)48(72)40-28(45(41)69)14-15-30-51(40)85-56-49(73)43(64(11)12)54(60(30,8)86-56)84-38-22-59(7,62)53(27(4)79-38)83-37-21-58(6,61)52(26(3)78-37)82-36-18-32(75-13)50(25(2)77-36)81-35(67)17-16-34(65)66/h14-15,24-27,31-33,36-38,43-44,49-50,52-56,68,70-71,73-74H,16-23,61-62H2,1-13H3,(H,65,66)
• InChI Key: SFEBZOMBQNNUTO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₈₆N₄O₂₂
• Molecular Weight: 1215.30 g/mol
• Exact Mass: 1214.57337038 g/mol
• Topological Polar Surface Area (TPSA): 359.00 Ų
• XlogP: -0.80

Synonyms

• 135447-13-1

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	99.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.68%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.37%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.96%	95.17%
CHEMBL221	P23219	Cyclooxygenase-1	94.82%	90.17%
CHEMBL1951	P21397	Monoamine oxidase A	94.73%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.60%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.75%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.27%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.44%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	91.09%	91.19%
CHEMBL4208	P20618	Proteasome component C5	90.98%	90.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.85%	85.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.70%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.04%	95.64%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.98%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.38%	95.89%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.72%	94.42%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.31%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.69%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.64%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.49%	96.21%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	84.51%	80.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.85%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.79%	93.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.83%	97.28%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.92%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.29%	99.15%
CHEMBL5028	O14672	ADAM10	80.93%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3081822
• LOTUS: LTS0135367
• wikiData: Q105251704