Spiro[furan-2(5H),1'(4'H)-naphthalene]-5-acetic acid, 3,4,4'a,5',6',7',8',8'a-octahydro-2',5,5',5',8'a-pentamethyl-, methyl ester
| Internal ID | b9d4db8a-7c99-47fd-b255-f302a224f4d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 2-(2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl)acetate |
| SMILES (Canonical) | CC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)OC)C)(C)C |
| SMILES (Isomeric) | CC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)OC)C)(C)C |
| InChI | InChI=1S/C21H34O3/c1-15-8-9-16-18(2,3)10-7-11-20(16,5)21(15)13-12-19(4,24-21)14-17(22)23-6/h8,16H,7,9-14H2,1-6H3 |
| InChI Key | TWPKVIVCLJTFPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O3 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.40 |
| TWPKVIVCLJTFPY-UHFFFAOYSA-N |
| Spiro[furan-2(5H),1'(4'H)-naphthalene]-5-acetic acid, 3,4,4'a,5',6',7',8',8'a-octahydro-2',5,5',5',8'a-pentamethyl-, methyl ester |
![2D Structure of Spiro[furan-2(5H),1'(4'H)-naphthalene]-5-acetic acid, 3,4,4'a,5',6',7',8',8'a-octahydro-2',5,5',5',8'a-pentamethyl-, methyl ester](https://plantaedb.com/storage/docs/compounds/2023/11/85c5f100-85da-11ee-826a-c9bbe5f8b4b7.jpg "2D Structure of Spiro[furan-2(5H),1'(4'H)-naphthalene]-5-acetic acid, 3,4,4'a,5',6',7',8',8'a-octahydro-2',5,5',5',8'a-pentamethyl-, methyl ester")
| 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 | 95.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.78% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.50% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.57% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.24% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.91% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.38% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.03% | 92.62% |
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.
| Grindelia hirsutula |
| Grindelia integrifolia |
| Grindelia squarrosa |
| Isocoma tenuisecta |
| Xanthocephalum gymnospermoides |
| PubChem | 610958 |
| LOTUS | LTS0046139 |
| wikiData | Q105265990 |