[6,9-Dihydroxy-3a-(hydroxymethyl)-1-(1-hydroxypropan-2-yl)-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate
| Internal ID | a2de94fd-e687-444d-a442-4156228e339d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [6,9-dihydroxy-3a-(hydroxymethyl)-1-(1-hydroxypropan-2-yl)-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate |
| SMILES (Canonical) | CC(CO)C1=C2C3CC(C(=CC(C3(CCC2(CC1)CO)C)O)COC(=O)C4=CC=CC=C4)O |
| SMILES (Isomeric) | CC(CO)C1=C2C3CC(C(=CC(C3(CCC2(CC1)CO)C)O)COC(=O)C4=CC=CC=C4)O |
| InChI | InChI=1S/C27H36O6/c1-17(14-28)20-8-9-27(16-29)11-10-26(2)21(24(20)27)13-22(30)19(12-23(26)31)15-33-25(32)18-6-4-3-5-7-18/h3-7,12,17,21-23,28-31H,8-11,13-16H2,1-2H3 |
| InChI Key | VNIWCINJZQJXFB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O6 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [6,9-Dihydroxy-3a-(hydroxymethyl)-1-(1-hydroxypropan-2-yl)-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/64edcaa0-8542-11ee-91e5-cfd855962c5b.jpg "2D Structure of [6,9-Dihydroxy-3a-(hydroxymethyl)-1-(1-hydroxypropan-2-yl)-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.14% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.09% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.64% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.50% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.57% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.85% | 99.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.61% | 95.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.13% | 92.51% |
| CHEMBL5028 | O14672 | ADAM10 | 84.61% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.65% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.32% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.98% | 94.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.38% | 96.47% |
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 | 76012475 |
| LOTUS | LTS0059245 |
| wikiData | Q104199619 |