[(1R)-1-[(1S,2S)-6-[(1R,2R,10R,11S,12S)-11-[(1R)-1-acetyloxyethyl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-5-yl]-2,5-dihydroxy-2-methyl-4,9,10-trioxo-1,3-dihydroanthracen-1-yl]ethyl] acetate

Details

• Internal ID: 92d59b22-bbf1-44bf-b796-1fc5a91af860
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: [(1R)-1-[(1S,2S)-6-[(1R,2R,10R,11S,12S)-11-[(1R)-1-acetyloxyethyl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-5-yl]-2,5-dihydroxy-2-methyl-4,9,10-trioxo-1,3-dihydroanthracen-1-yl]ethyl] acetate
• SMILES (Canonical): CC(C1C2=C(C(=O)CC1(C)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4=C(C5=C(C=C4)C(=O)C67C(C(CC(=O)C6(C5O)O7)(C)O)C(C)OC(=O)C)O)OC(=O)C
• SMILES (Isomeric): C[C@H]([C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4=C(C5=C(C=C4)C(=O)[C@@]67[C@H]([C@@](CC(=O)[C@]6([C@@H]5O)O7)(C)O)[C@@H](C)OC(=O)C)O)OC(=O)C
• InChI: InChI=1S/C38H36O15/c1-13(51-15(3)39)27-26-25(21(41)11-35(27,5)49)31(46)23-19(30(26)45)9-7-17(28(23)43)18-8-10-20-24(29(18)44)34(48)37-22(42)12-36(6,50)32(14(2)52-16(4)40)38(37,53-37)33(20)47/h7-10,13-14,27,32,34,43-44,48-50H,11-12H2,1-6H3/t13-,14-,27-,32+,34-,35+,36+,37-,38+/m1/s1
• InChI Key: CDCASSWJFPXXOL-GPNKVXPGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₃₆O₁₅
• Molecular Weight: 732.70 g/mol
• Exact Mass: 732.20542044 g/mol
• Topological Polar Surface Area (TPSA): 252.00 Ų
• XlogP: 0.30

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	98.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.16%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.16%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.40%	97.25%
CHEMBL284	P27487	Dipeptidyl peptidase IV	95.09%	95.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.84%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.03%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.18%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.41%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.14%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	89.67%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.32%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.90%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.69%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.48%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.86%	93.03%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.86%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.43%	99.15%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.31%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.71%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.42%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.18%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.17%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.85%	93.04%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.64%	85.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.12%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101710281
• LOTUS: LTS0097204
• wikiData: Q104954193