(7S,9R)-7-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione

Details

• Internal ID: da0b4cc0-f75a-483a-a0d0-5218482738a2
• Taxonomy: Phenylpropanoids and polyketides > Anthracyclines
• IUPAC Name: (7S,9R)-7-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=C(C=C5)C)OC)O)(C)O)O)OC)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=C(C=C5)C)OC)O)(C)O)O)OC)O
• InChI: InChI=1S/C28H32O11/c1-10-6-7-12-16(25(10)36-4)23(33)18-17(20(12)30)21(31)13-8-28(3,35)9-14(15(13)22(18)32)39-27-24(34)26(37-5)19(29)11(2)38-27/h6-7,11,14,19,24,26-27,29,31-32,34-35H,8-9H2,1-5H3/t11-,14-,19-,24+,26+,27-,28+/m0/s1
• InChI Key: FYHKGQZAUWDZBL-AFJFITPDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₁
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.19446183 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 2.10

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	99.67%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.11%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.79%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.64%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.44%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.92%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.52%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.38%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.11%	85.14%
CHEMBL4208	P20618	Proteasome component C5	87.94%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.73%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.48%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.69%	99.23%
CHEMBL1871	P10275	Androgen Receptor	85.93%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.28%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.99%	82.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.01%	96.00%
CHEMBL1907	P15144	Aminopeptidase N	82.35%	93.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.27%	100.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.24%	96.67%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.24%	90.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.12%	97.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.10%	93.40%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.58%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.43%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101631343
• LOTUS: LTS0076325
• wikiData: Q77281081