Methyl 5-[4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-[(2-phenylacetyl)oxymethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
| Internal ID | eb8fe807-f7fc-468f-a6bc-3c9349545cbf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl 5-[4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-[(2-phenylacetyl)oxymethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OC)CCC1(C2CCC=C(C2(C(CC1COC(=O)CC3=CC=CC=C3)O)C)CO)C |
| SMILES (Isomeric) | CC(=CC(=O)OC)CCC1(C2CCC=C(C2(C(CC1COC(=O)CC3=CC=CC=C3)O)C)CO)C |
| InChI | InChI=1S/C29H40O6/c1-20(15-26(32)34-4)13-14-28(2)23(19-35-27(33)16-21-9-6-5-7-10-21)17-25(31)29(3)22(18-30)11-8-12-24(28)29/h5-7,9-11,15,23-25,30-31H,8,12-14,16-19H2,1-4H3 |
| InChI Key | ULEQWUMXYWDQSB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O6 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of Methyl 5-[4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-[(2-phenylacetyl)oxymethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0e95b700-861a-11ee-9590-a970edf15b91.jpg "2D Structure of Methyl 5-[4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-[(2-phenylacetyl)oxymethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.83% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.38% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.40% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.02% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.52% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 88.83% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.61% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.44% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.93% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.89% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.38% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.98% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.86% | 82.69% |
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.
| Moquiniastrum paniculatum |
| PubChem | 163007165 |
| LOTUS | LTS0079516 |
| wikiData | Q105275070 |