methyl 3-[[(1S,2S,4aS,8aR)-1-(hydroxymethyl)-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-methoxybenzoate
| Internal ID | 75a629c3-098e-43ad-aa44-e55b8a1f1957 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives |
| IUPAC Name | methyl 3-[[(1S,2S,4aS,8aR)-1-(hydroxymethyl)-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-methoxybenzoate |
| SMILES (Canonical) | CC1CCC2(C(C1(CC3=C(C(=CC(=C3)C(=O)OC)OC)O)CO)CCCC2=C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@]2([C@H]([C@@]1(CC3=C(C(=CC(=C3)C(=O)OC)OC)O)CO)CCCC2=C)C |
| InChI | InChI=1S/C24H34O5/c1-15-7-6-8-20-23(15,3)10-9-16(2)24(20,14-25)13-18-11-17(22(27)29-5)12-19(28-4)21(18)26/h11-12,16,20,25-26H,1,6-10,13-14H2,2-5H3/t16-,20+,23+,24-/m0/s1 |
| InChI Key | ASNHSKFUJGXHTM-BTECGJQVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of methyl 3-[[(1S,2S,4aS,8aR)-1-(hydroxymethyl)-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/fe891130-8474-11ee-be05-ef91d528e117.jpg "2D Structure of methyl 3-[[(1S,2S,4aS,8aR)-1-(hydroxymethyl)-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-methoxybenzoate")
| 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 | 99.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.36% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.06% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.30% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.34% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.20% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.26% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.04% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.56% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.99% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.23% | 95.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.12% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.84% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.76% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.62% | 94.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.23% | 96.61% |
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.
| There are no matching plants. |
| PubChem | 10597254 |
| LOTUS | LTS0068314 |
| wikiData | Q104917950 |