(7R)-2-hydroxy-1,3,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one

Details

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Internal ID a5ea36f2-f9b0-41f7-a4cf-af0d23be0905
Taxonomy Hydrocarbon derivatives > Tropones
IUPAC Name (7R)-2-hydroxy-1,3,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILES (Canonical) CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)OC
SMILES (Isomeric) CN[C@@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)OC
InChI InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-17(25-3)19(23)20(26-4)18(11)12-6-8-16(24-2)15(22)10-13(12)14/h6,8-10,14,21,23H,5,7H2,1-4H3/t14-/m1/s1
InChI Key KEOVUWFJHROWNK-CQSZACIVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H23NO5
Molecular Weight 357.40 g/mol
Exact Mass 357.15762283 g/mol
Topological Polar Surface Area (TPSA) 77.00 Ų
XlogP 1.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7R)-2-hydroxy-1,3,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one

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 97.87% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.64% 91.49%
CHEMBL2581 P07339 Cathepsin D 93.36% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.14% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.07% 96.09%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 91.17% 91.79%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.28% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.90% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.53% 95.89%
CHEMBL2535 P11166 Glucose transporter 89.29% 98.75%
CHEMBL217 P14416 Dopamine D2 receptor 86.62% 95.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.22% 96.21%
CHEMBL2056 P21728 Dopamine D1 receptor 86.08% 91.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.06% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.99% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.40% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.07% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.96% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.04% 96.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.35% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.90% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.84% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.41% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 81.15% 83.82%

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 162981501
LOTUS LTS0098018
wikiData Q105140124