[2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate

Details

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Internal ID 4b685f13-2e51-4b8a-aa00-7626d8249c3d
Taxonomy Hydrocarbon derivatives > Tropones
IUPAC Name [2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate
SMILES (Canonical) CC(=O)OCC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC(=O)C)OC
SMILES (Isomeric) CC(=O)OCC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC(=O)C)OC
InChI InChI=1S/C25H27NO9/c1-13(27)34-12-22(30)26-18-8-6-15-10-21(32-4)24(35-14(2)28)25(33-5)23(15)16-7-9-20(31-3)19(29)11-17(16)18/h7,9-11,18H,6,8,12H2,1-5H3,(H,26,30)
InChI Key QVBYIIBWPDINIH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H27NO9
Molecular Weight 485.50 g/mol
Exact Mass 485.16858144 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate

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
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.18% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.82% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.66% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.64% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.54% 99.17%
CHEMBL2535 P11166 Glucose transporter 92.52% 98.75%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 90.81% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.17% 90.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 89.61% 96.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.36% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.35% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.82% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.56% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.34% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 85.23% 95.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.78% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 84.60% 91.19%
CHEMBL2056 P21728 Dopamine D1 receptor 84.21% 91.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.17% 92.62%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.86% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.19% 94.45%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.06% 92.38%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.28% 96.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.42% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Colchicum autumnale

Cross-Links

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PubChem 162892290
LOTUS LTS0161322
wikiData Q105228556