[8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate

Details

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Internal ID 173dbbbb-1c74-4809-8737-c2487a63a484
Taxonomy Organoheterocyclic compounds > Benzofurans > Flavaglines
IUPAC Name [8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
SMILES (Canonical) CC(=O)OC1C(C(C2(C1(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5)C(=O)NC
SMILES (Isomeric) CC(=O)OC1C(C(C2(C1(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5)C(=O)NC
InChI InChI=1S/C30H31NO8/c1-17(32)38-27-24(28(33)31-2)25(18-9-7-6-8-10-18)30(19-11-13-20(35-3)14-12-19)29(27,34)26-22(37-5)15-21(36-4)16-23(26)39-30/h6-16,24-25,27,34H,1-5H3,(H,31,33)
InChI Key HYOMTNPQTWGEHI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H31NO8
Molecular Weight 533.60 g/mol
Exact Mass 533.20496695 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 2.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] 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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.97% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.16% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.11% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.77% 97.14%
CHEMBL4208 P20618 Proteasome component C5 92.36% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.83% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 91.18% 91.19%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 89.55% 89.44%
CHEMBL2581 P07339 Cathepsin D 89.03% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.88% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.23% 96.00%
CHEMBL5028 O14672 ADAM10 85.51% 97.50%
CHEMBL2535 P11166 Glucose transporter 85.00% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.45% 96.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.13% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.90% 94.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.39% 94.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.50% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.81% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.19% 99.17%
CHEMBL256 P0DMS8 Adenosine A3 receptor 80.76% 95.93%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 80.15% 82.50%

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.
Aglaia odorata

Cross-Links

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PubChem 73819959
LOTUS LTS0214207
wikiData Q105035397