Aranciamycin J

Details

• Internal ID: e3dbfd28-c37b-4b23-9477-e12758c285e3
• Taxonomy: Phenylpropanoids and polyketides > Anthracyclines
• IUPAC Name: (2S,4S)-4-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC(C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)(C)O)OC)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@](C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)(C)O)OC)O)O
• InChI: InChI=1S/C26H26O11/c1-9-18(28)22(32)23(35-3)25(36-9)37-14-8-26(2,34)24(33)12-7-11-17(21(31)16(12)14)20(30)15-10(19(11)29)5-4-6-13(15)27/h4-7,9,14,18,22-23,25,27-28,31-32,34H,8H2,1-3H3/t9-,14-,18-,22+,23+,25-,26-/m0/s1
• InChI Key: QKPNNIXAMOQQDF-OESHWEEYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆O₁₁
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.14751164 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 0.80

Synonyms

• CHEMBL3577667

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
CHEMBL1951	P21397	Monoamine oxidase A	99.77%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.91%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.62%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.03%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.17%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.62%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.75%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.45%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.01%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.88%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.77%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	91.20%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	89.66%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.90%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.86%	99.15%
CHEMBL1937	Q92769	Histone deacetylase 2	87.22%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.90%	100.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.73%	96.00%
CHEMBL4208	P20618	Proteasome component C5	84.63%	90.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.94%	83.00%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	81.85%	88.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.36%	97.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.60%	90.24%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.15%	96.67%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.09%	97.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.08%	91.07%

Plants that contains it

• Bidens parviflora
• Canna indica

Cross-Links

• PubChem: 122177931
• LOTUS: LTS0260273
• wikiData: Q105122116