5-[5-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | 81c9f28c-a205-4a8f-9d83-9104b886fabf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 5-[5-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | CC(CCC1C(=C)CCC2C1(CCCC2(C)COC(=O)C=CC3=CC=C(C=C3)O)C)CC(=O)O |
| SMILES (Isomeric) | CC(CCC1C(=C)CCC2C1(CCCC2(C)COC(=O)C=CC3=CC=C(C=C3)O)C)CC(=O)O |
| InChI | InChI=1S/C29H40O5/c1-20(18-26(31)32)6-13-24-21(2)7-14-25-28(3,16-5-17-29(24,25)4)19-34-27(33)15-10-22-8-11-23(30)12-9-22/h8-12,15,20,24-25,30H,2,5-7,13-14,16-19H2,1,3-4H3,(H,31,32) |
| InChI Key | YCHBREPSJXLSOJ-UHFFFAOYSA-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 | 7.10 |
| There are no found synonyms. |
![2D Structure of 5-[5-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/92d5a780-83ae-11ee-81dd-f30d6137f04c.jpg "2D Structure of 5-[5-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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 | 97.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.34% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.93% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.16% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.01% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.55% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.92% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.09% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.87% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.06% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.55% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.38% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.20% | 97.25% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.60% | 97.64% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.32% | 91.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.74% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.14% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.96% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.55% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.43% | 91.19% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.12% | 94.23% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.06% | 89.33% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.90% | 94.97% |
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.
| Nuxia sphaerocephala |
| PubChem | 73005084 |
| LOTUS | LTS0010479 |
| wikiData | Q105346257 |