[14-(Hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl 3-(4-hydroxyphenyl)propanoate
| Internal ID | e26d2f6a-416f-40e5-b6e9-d0c361b1f98f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl 3-(4-hydroxyphenyl)propanoate |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2CCC(C3)C(=C4)CO)C)COC(=O)CCC5=CC=C(C=C5)O |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC34C2CCC(C3)C(=C4)CO)C)COC(=O)CCC5=CC=C(C=C5)O |
| InChI | InChI=1S/C29H40O4/c1-27(19-33-26(32)11-6-20-4-8-23(31)9-5-20)13-3-14-28(2)24(27)12-15-29-16-21(7-10-25(28)29)22(17-29)18-30/h4-5,8-9,17,21,24-25,30-31H,3,6-7,10-16,18-19H2,1-2H3 |
| InChI Key | NKYQOGCVYHABDM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O4 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of [14-(Hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl 3-(4-hydroxyphenyl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7e1bb040-8728-11ee-a5f2-d92a684a5ff0.jpg "2D Structure of [14-(Hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl 3-(4-hydroxyphenyl)propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.63% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.82% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.14% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.29% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.21% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 91.70% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.86% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.88% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.32% | 97.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.44% | 94.62% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.38% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.07% | 93.10% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.30% | 99.35% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.20% | 89.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.70% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.35% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.02% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.50% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.07% | 99.17% |
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.
| Baccharis quitensis |
| PubChem | 163040692 |
| LOTUS | LTS0211247 |
| wikiData | Q105181212 |