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Methyl 2-(2-acetyloxy-7,9,14,16-tetrahydroxy-5-methyl-11-oxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,9,13,15,17,20-octaene-15-carbonyl)-3,6-dihydroxybenzoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 5306fba4-7129-40d2-b117-c28a3c18a580
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzophenones
IUPAC Name methyl 2-(2-acetyloxy-7,9,14,16-tetrahydroxy-5-methyl-11-oxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,9,13,15,17,20-octaene-15-carbonyl)-3,6-dihydroxybenzoate
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C=CC3(C2OC(=O)C)CC5=CC(=C(C(=C45)O)C(=O)C6=C(C=CC(=C6C(=O)OC)O)O)O)O
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C=CC3(C2OC(=O)C)CC5=CC(=C(C(=C45)O)C(=O)C6=C(C=CC(=C6C(=O)OC)O)O)O)O
InChI InChI=1S/C33H26O12/c1-12-8-16-22(19(37)9-12)30(42)26-27(39)15-6-7-33(26,31(16)45-13(2)34)11-14-10-20(38)25(28(40)21(14)15)29(41)23-17(35)4-5-18(36)24(23)32(43)44-3/h4-10,15,31,35-38,40,42H,11H2,1-3H3
InChI Key OFAIMNXQEZOWPU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H26O12
Molecular Weight 614.50 g/mol
Exact Mass 614.14242626 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 4.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-(2-acetyloxy-7,9,14,16-tetrahydroxy-5-methyl-11-oxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,9,13,15,17,20-octaene-15-carbonyl)-3,6-dihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL6093 P0DP23 Calmodulin 19.4 nM
 Kd
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.75% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.90% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.86% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.41% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 90.89% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.29% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 89.92% 91.19%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.93% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.53% 89.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.97% 91.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.79% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.50% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.86% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.67% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.33% 99.15%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.30% 96.38%
CHEMBL2056 P21728 Dopamine D1 receptor 82.98% 91.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.78% 94.42%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.13% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.68% 93.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.43% 91.24%
CHEMBL5028 O14672 ADAM10 80.14% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 21022497
LOTUS LTS0072307
wikiData Q104193311