[5-Formyl-4-hydroxy-1-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl 2-phenylacetate
| Internal ID | 4d4dd811-d13a-479b-9863-2b028bdaa027 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [5-formyl-4-hydroxy-1-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl 2-phenylacetate |
| SMILES (Canonical) | CC(CCC1(C2CCC=C(C2(C(CC1COC(=O)CC3=CC=CC=C3)O)C)C=O)C)CCO |
| SMILES (Isomeric) | CC(CCC1(C2CCC=C(C2(C(CC1COC(=O)CC3=CC=CC=C3)O)C)C=O)C)CCO |
| InChI | InChI=1S/C28H40O5/c1-20(13-15-29)12-14-27(2)23(19-33-26(32)16-21-8-5-4-6-9-21)17-25(31)28(3)22(18-30)10-7-11-24(27)28/h4-6,8-10,18,20,23-25,29,31H,7,11-17,19H2,1-3H3 |
| InChI Key | CFVJSMMGBPZRTK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of [5-Formyl-4-hydroxy-1-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl 2-phenylacetate](https://plantaedb.com/storage/docs/compounds/2023/11/586eb7b0-85a4-11ee-8bec-b5324e1ac3b8.jpg "2D Structure of [5-Formyl-4-hydroxy-1-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl 2-phenylacetate")
| 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 | 98.66% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.29% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.92% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.39% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.16% | 94.45% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.13% | 94.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.47% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.42% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 88.13% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.68% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.48% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.69% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.44% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.61% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.01% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.71% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.33% | 93.56% |
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 | 162886470 |
| LOTUS | LTS0128470 |
| wikiData | Q104957067 |