(3R)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,8-dihydroxy-5-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

Details

• Internal ID: fdccc916-ef23-4962-82a8-910a8514e549
• Taxonomy: Phenylpropanoids and polyketides > Angucyclines
• IUPAC Name: (3R)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,8-dihydroxy-5-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES (Canonical): CC1C2C(CC(O1)C3=C(C4=C(C=C3)C(=O)C5=C6C(=C(C=C5C4=O)OC)CC(CC6=O)(C)O)O)OC7CC(=O)C(OC7O2)C
• SMILES (Isomeric): C[C@@H]1[C@@H]2[C@@H](C[C@@H](O1)C3=C(C4=C(C=C3)C(=O)C5=C6C(=C(C=C5C4=O)OC)C[C@@](CC6=O)(C)O)O)O[C@H]7CC(=O)[C@@H](O[C@H]7O2)C
• InChI: InChI=1S/C32H32O11/c1-12-18(33)8-23-31(41-12)43-30-13(2)40-21(9-22(30)42-23)14-5-6-15-26(27(14)35)29(37)16-7-20(39-4)17-10-32(3,38)11-19(34)24(17)25(16)28(15)36/h5-7,12-13,21-23,30-31,35,38H,8-11H2,1-4H3/t12-,13+,21+,22+,23-,30+,31-,32+/m0/s1
• InChI Key: XGXYYWQMVPTVNO-PSDUXRIHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₂O₁₁
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.19446183 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 2.20

Synonyms

• CHEBI:220334
• (3R)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,8-dihydroxy-5-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

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	99.78%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.52%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.62%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.52%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.30%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.80%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.98%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.79%	95.89%
CHEMBL2581	P07339	Cathepsin D	90.79%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.88%	94.45%
CHEMBL2535	P11166	Glucose transporter	88.73%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.40%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	87.98%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.65%	97.25%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.37%	96.00%
CHEMBL2056	P21728	Dopamine D1 receptor	86.97%	91.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.44%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.32%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.28%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.91%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.74%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.68%	91.19%
CHEMBL1902	P62942	FK506-binding protein 1A	84.27%	97.05%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.01%	85.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.51%	90.71%
CHEMBL220	P22303	Acetylcholinesterase	81.19%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.72%	96.77%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.12%	82.67%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.10%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163195580
• LOTUS: LTS0069794
• wikiData: Q105327904