3,4-Dihydro-3-heptantrienyl-8-hydroxyl-6-hydroxymethyl-5-methylisocoumarin
| Internal ID | 304d8d14-b481-44bb-b8fc-4a564236e32c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-8-hydroxy-6-(hydroxymethyl)-5-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC=CC=CC=CC1CC2=C(C(=CC(=C2C(=O)O1)O)CO)C |
| SMILES (Isomeric) | C/C=C/C=C/C=C/[C@@H]1CC2=C(C(=CC(=C2C(=O)O1)O)CO)C |
| InChI | InChI=1S/C18H20O4/c1-3-4-5-6-7-8-14-10-15-12(2)13(11-19)9-16(20)17(15)18(21)22-14/h3-9,14,19-20H,10-11H2,1-2H3/b4-3+,6-5+,8-7+/t14-/m1/s1 |
| InChI Key | SONKWOUSGMELKH-IYNZQSKLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H20O4 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.04% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.91% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.66% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.35% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.08% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.47% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.45% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.47% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.10% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.62% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.62% | 94.80% |
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.
| Arabidopsis thaliana |
| PubChem | 139583431 |
| LOTUS | LTS0035685 |
| wikiData | Q104971410 |