10-Hydroxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13,15,17-heptaen-9-one

Details

Top
Internal ID 2399fa82-4f2b-46f5-bc79-8a16c1ebc31d
Taxonomy Alkaloids and derivatives > Aristolactams
IUPAC Name 10-hydroxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13,15,17-heptaen-9-one
SMILES (Canonical) C1OC2=C(O1)C3=C4C(=C2)C(=O)N(C4=CC5=CC=CC=C53)O
SMILES (Isomeric) C1OC2=C(O1)C3=C4C(=C2)C(=O)N(C4=CC5=CC=CC=C53)O
InChI InChI=1S/C16H9NO4/c18-16-10-6-12-15(21-7-20-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(16)19/h1-6,19H,7H2
InChI Key QMZFJSBRZKZMTA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H9NO4
Molecular Weight 279.25 g/mol
Exact Mass 279.05315777 g/mol
Topological Polar Surface Area (TPSA) 59.00 Ų
XlogP 2.80

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 10-Hydroxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13,15,17-heptaen-9-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

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

Targets

Top

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 98.89% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.94% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.88% 95.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.76% 85.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.58% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.97% 99.23%
CHEMBL2581 P07339 Cathepsin D 88.57% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.71% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.13% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.28% 86.33%
CHEMBL3384 Q16512 Protein kinase N1 83.08% 80.71%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.05% 96.67%
CHEMBL3401 O75469 Pregnane X receptor 80.36% 94.73%

Plants that contains it

Top
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.
Piper umbellatum

Cross-Links

Top
PubChem 101862862
LOTUS LTS0210965
wikiData Q105224261