(1R,9R,11R,15S,19R,22R,27R,28S)-4,9-dihydroxy-5-methoxy-12,12,23,23,27-pentamethyl-6-propan-2-yloctacyclo[17.11.1.01,17.02,11.02,15.03,8.019,28.022,27]hentriaconta-3,5,7,16-tetraene-13,18-dione
| Internal ID | 83268cc3-98cb-448a-b4eb-6db9f96c8027 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,9R,11R,15S,19R,22R,27R,28S)-4,9-dihydroxy-5-methoxy-12,12,23,23,27-pentamethyl-6-propan-2-yloctacyclo[17.11.1.01,17.02,11.02,15.03,8.019,28.022,27]hentriaconta-3,5,7,16-tetraene-13,18-dione |
| SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)C(CC3C24C(CC(=O)C3(C)C)C=C5C46CCC7C8(CCCC(C8CCC7(C6)C5=O)(C)C)C)O)O)OC |
| SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)[C@@H](C[C@@H]3C24[C@@H](CC(=O)C3(C)C)C=C5[C@@]46CC[C@H]7[C@@]8(CCCC([C@H]8CC[C@]7(C6)C5=O)(C)C)C)O)O)OC |
| InChI | InChI=1S/C40H54O5/c1-21(2)23-18-24-26(41)19-29-36(5,6)30(42)17-22-16-25-34(44)38-14-10-27-35(3,4)12-9-13-37(27,7)28(38)11-15-39(25,20-38)40(22,29)31(24)32(43)33(23)45-8/h16,18,21-22,26-29,41,43H,9-15,17,19-20H2,1-8H3/t22-,26-,27-,28+,29+,37-,38-,39+,40?/m1/s1 |
| InChI Key | ZVPKLYXBKCMEJT-NFSGUPJESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H54O5 |
| Molecular Weight | 614.90 g/mol |
| Exact Mass | 614.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 8.10 |
| There are no found synonyms. |
![2D Structure of (1R,9R,11R,15S,19R,22R,27R,28S)-4,9-dihydroxy-5-methoxy-12,12,23,23,27-pentamethyl-6-propan-2-yloctacyclo[17.11.1.01,17.02,11.02,15.03,8.019,28.022,27]hentriaconta-3,5,7,16-tetraene-13,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3dd09470-878a-11ee-bdf9-b3cdedc3e6f0.jpg "2D Structure of (1R,9R,11R,15S,19R,22R,27R,28S)-4,9-dihydroxy-5-methoxy-12,12,23,23,27-pentamethyl-6-propan-2-yloctacyclo[17.11.1.01,17.02,11.02,15.03,8.019,28.022,27]hentriaconta-3,5,7,16-tetraene-13,18-dione")
| 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 | 98.54% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.81% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.78% | 92.98% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.37% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.04% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.45% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.44% | 93.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.19% | 99.15% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.81% | 99.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.98% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.82% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.32% | 82.69% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.20% | 92.88% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.92% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.85% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.28% | 98.75% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.10% | 95.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.74% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.06% | 91.19% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.37% | 97.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.21% | 96.38% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.00% | 97.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.80% | 92.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.40% | 93.03% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.52% | 85.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.89% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.81% | 91.07% |
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.
| Amentotaxus formosana |
| PubChem | 101197097 |
| LOTUS | LTS0172878 |
| wikiData | Q104667171 |