(3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

Details

• Internal ID: 75ee1e09-dff0-4ac9-8345-6f077503152f
• Taxonomy: Phenylpropanoids and polyketides > Angucyclines
• IUPAC Name: (3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES (Canonical): CC1C(CCC(O1)OC2C(OC(CC2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6(C5(C(=O)CC(C6)(C)O)O)O)O)C)OC7C=CC(=O)C(O7)C
• SMILES (Isomeric): C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C[C@]6([C@@]5(C(=O)C[C@](C6)(C)O)O)O)O)C)O[C@H]7C=CC(=O)[C@@H](O7)C
• InChI: InChI=1S/C37H42O14/c1-16-22(38)7-9-27(48-16)50-24-8-10-28(49-17(24)2)51-34-18(3)47-25(13-23(34)39)19-5-6-20-29(31(19)41)32(42)21-11-12-36(45)15-35(4,44)14-26(40)37(36,46)30(21)33(20)43/h5-7,9,11-12,16-18,23-25,27-28,34,39,41,44-46H,8,10,13-15H2,1-4H3/t16-,17-,18+,23+,24-,25+,27-,28-,34+,35-,36-,37-/m0/s1
• InChI Key: WMKADRZYNROIIJ-AZTVFSFNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₂O₁₄
• Molecular Weight: 710.70 g/mol
• Exact Mass: 710.25745601 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 0.50

Synonyms

• BDBM50390002

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	99.48%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.32%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.18%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.13%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.47%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.69%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.12%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	93.03%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.89%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	91.36%	97.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.32%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.08%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.57%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.81%	96.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.64%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.65%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.41%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.18%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	85.98%	97.79%
CHEMBL301	P24941	Cyclin-dependent kinase 2	85.25%	91.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.76%	96.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.15%	92.88%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.97%	85.14%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.54%	85.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.68%	96.21%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.58%	93.04%
CHEMBL4208	P20618	Proteasome component C5	81.80%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.73%	97.14%
CHEMBL1902	P62942	FK506-binding protein 1A	81.59%	97.05%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.50%	91.07%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.96%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 70686831
• LOTUS: LTS0219828
• wikiData: Q105308628