(1R,13S)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione

Details

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Internal ID 1cbe4e33-69aa-4a73-b394-7a2fd5616139
Taxonomy Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
IUPAC Name (1R,13S)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione
SMILES (Canonical) CC12CC3=C(C(O1)CO2)C(=O)C4=CC=CC=C4C3=O
SMILES (Isomeric) C[C@@]12CC3=C([C@@H](O1)CO2)C(=O)C4=CC=CC=C4C3=O
InChI InChI=1S/C15H12O4/c1-15-6-10-12(11(19-15)7-18-15)14(17)9-5-3-2-4-8(9)13(10)16/h2-5,11H,6-7H2,1H3/t11-,15-/m0/s1
InChI Key ZKIRNBLLNJPYKG-NHYWBVRUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H12O4
Molecular Weight 256.25 g/mol
Exact Mass 256.07355886 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 1.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,13S)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione

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
CHEMBL2581 P07339 Cathepsin D 96.83% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.97% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.00% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.41% 82.69%
CHEMBL3401 O75469 Pregnane X receptor 86.53% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.99% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.19% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.23% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.01% 89.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 81.91% 95.48%
CHEMBL1937 Q92769 Histone deacetylase 2 81.49% 94.75%
CHEMBL301 P24941 Cyclin-dependent kinase 2 81.37% 91.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.10% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 80.63% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.59% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.55% 95.83%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.03% 96.67%

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.
Dolichopentas longiflora

Cross-Links

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PubChem 46854652
LOTUS LTS0216339
wikiData Q105378481