(3S)-5-[(1S,4aR,6R,8aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | b345361e-154e-47f0-936f-e08b5522b9ee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3S)-5-[(1S,4aR,6R,8aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | CC1=CCC2C(C(CCC2(C1CCC(C)CC(=O)O)C)OC(=O)C=CC3=CC=C(C=C3)O)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@]([C@H]1CC[C@H](C)CC(=O)O)(CC[C@H](C2(C)C)OC(=O)/C=C/C3=CC=C(C=C3)O)C |
| InChI | InChI=1S/C29H40O5/c1-19(18-26(31)32)6-13-23-20(2)7-14-24-28(3,4)25(16-17-29(23,24)5)34-27(33)15-10-21-8-11-22(30)12-9-21/h7-12,15,19,23-25,30H,6,13-14,16-18H2,1-5H3,(H,31,32)/b15-10+/t19-,23-,24-,25+,29-/m0/s1 |
| InChI Key | NXBXXIQYAWOZQT-YWRRADTJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O5 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of (3S)-5-[(1S,4aR,6R,8aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f12935b0-85ba-11ee-9cc6-5fe95dea00b6.jpg "2D Structure of (3S)-5-[(1S,4aR,6R,8aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid")
| 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 | 95.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.67% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.97% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.08% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.47% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.26% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.93% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.75% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.38% | 97.64% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.07% | 94.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.64% | 93.99% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.95% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.92% | 93.56% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.51% | 94.97% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.06% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.65% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.93% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.41% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.67% | 95.89% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.26% | 98.35% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.18% | 89.62% |
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.
| Hardwickia binata |
| PubChem | 162878326 |
| LOTUS | LTS0082506 |
| wikiData | Q105186929 |