Coumarin
| Internal ID | 33560559-bdbe-42a0-ace7-38f93013f0f2 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | chromen-2-one |
| SMILES (Canonical) | C1=CC=C2C(=C1)C=CC(=O)O2 |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C=CC(=O)O2 |
| InChI | InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H |
| InChI Key | ZYGHJZDHTFUPRJ-UHFFFAOYSA-N |
| Popularity | 25,322 references in papers |
| Molecular Formula | C9H6O2 |
| Molecular Weight | 146.14 g/mol |
| Exact Mass | 146.036779430 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.40 |
| 91-64-5 |
| 2H-Chromen-2-one |
| 2H-1-Benzopyran-2-one |
| cumarin |
| 1,2-Benzopyrone |
| chromen-2-one |
| Tonka bean camphor |
| Rattex |
| Coumarinic anhydride |
| Coumarine |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL261 | P00915 | Carbonic anhydrase I |
3100 nM 3100 nM 3100 nM 3100 nM 3100 nM 3100 nM 3100 nM 3100 nM 3100 nM |
Ki Ki Ki Ki Ki Ki Ki Ki Ki |
PMID: 26688270
PMID: 23241068 PMID: 22892213 PMID: 22377674 PMID: 19911821 PMID: 21067924 PMID: 22365761 PMID: 22077347 PMID: 22137345 |
| CHEMBL205 | P00918 | Carbonic anhydrase II |
9200 nM 9200 nM 9200 nM 9200 nM 9200 nM 9200 nM 9200 nM 9200 nM |
Ki Ki Ki Ki Ki Ki Ki Ki |
PMID: 22077347
PMID: 26688270 PMID: 23241068 PMID: 22892213 PMID: 22377674 PMID: 22365761 PMID: 22137345 PMID: 21067924 |
| CHEMBL2885 | P07451 | Carbonic anhydrase III |
5600 nM |
Ki |
PMID: 19911821
|
| CHEMBL3729 | P22748 | Carbonic anhydrase IV |
62300 nM 6800 nM |
Ki Ki |
PMID: 22365761
PMID: 19911821 |
| CHEMBL3594 | Q16790 | Carbonic anhydrase IX |
9100 nM |
Ki |
PMID: 19911821
|
| CHEMBL4789 | P35218 | Carbonic anhydrase VA |
9400 nM |
Ki |
PMID: 19911821
|
| CHEMBL3969 | Q9Y2D0 | Carbonic anhydrase VB |
5200 nM |
Ki |
PMID: 19911821
|
| CHEMBL3025 | P23280 | Carbonic anhydrase VI |
2000 nM |
Ki |
PMID: 19911821
|
| CHEMBL2326 | P43166 | Carbonic anhydrase VII |
3300 nM |
Ki |
PMID: 19911821
|
| CHEMBL3242 | O43570 | Carbonic anhydrase XII |
8900 nM |
Ki |
PMID: 19911821
|
| CHEMBL3510 | Q9ULX7 | Carbonic anhydrase XIV |
48 nM |
Ki |
PMID: 19911821
|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
794.3 nM 794.3 nM |
Potency Potency |
via CMAUP
via Super-PRED |
| CHEMBL1075138 | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 |
35481.3 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.95% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.36% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.04% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.99% | 94.73% |
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.
To see more specific details click the taxa you are interested in.
| PubChem | 323 |
| NPASS | NPC139891 |
| ChEMBL | CHEMBL6466 |
| LOTUS | LTS0069773 |
| wikiData | Q111812 |