methyl (1S,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
| Internal ID | 8d9ec696-e516-4c09-b050-fbda067b9f7a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC(=C)C2CCC(C)(C=C)O)(C)C(=O)OC |
| SMILES (Isomeric) | C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)(C)C(=O)OC |
| InChI | InChI=1S/C21H34O3/c1-7-19(3,23)14-11-16-15(2)9-10-17-20(16,4)12-8-13-21(17,5)18(22)24-6/h7,16-17,23H,1-2,8-14H2,3-6H3/t16-,17+,19+,20+,21-/m0/s1 |
| InChI Key | BVQWLNLTCUTXBO-VRRQFBSDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O3 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/325f3f60-8480-11ee-8351-69b1fd0e2538.jpg "2D Structure of methyl (1S,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.37% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.17% | 91.07% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.96% | 90.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.19% | 96.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.82% | 99.43% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.09% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.26% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 84.53% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.48% | 93.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.32% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.96% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.58% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.52% | 94.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.27% | 91.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.21% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.86% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.79% | 97.09% |
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.
| Cryptomeria japonica |
| PubChem | 162950879 |
| LOTUS | LTS0158784 |
| wikiData | Q104946803 |