(2S,3S,8aS,11S,12S,15aS)-2,12-Dihydroxy-7,15a-diisopropyl-20,20,21,21-tetramethyl-2,3:11,12-bisbutano-2,3,4,5,9,10,11,12,13,14,15,15a-dodecahydro-1H,8aH-8,16-dioxadicyclohepta[a,h]anthracene-14,15-dione
| Internal ID | ce53cf1b-80b5-4100-8bb5-053c2df989d0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,6S,11S,19S,23S,28S)-6,28-dihydroxy-10,10,24,24-tetramethyl-1,16-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.020,30.023,28]dotriaconta-3,14,16,20(30)-tetraene-31,32-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56O6/c1-22(2)26-19-24-11-13-29-36(5,6)15-9-17-38(29,43)20-27(24)33-32(26)45-35-25-12-14-30-37(7,8)16-10-18-39(30,44)21-28(25)31(41)34(42)40(35,46-33)23(3)4/h19,22-23,29-30,35,43-44H,9-18,20-21H2,1-8H3/t29-,30-,35-,38-,39-,40+/m0/s1 |
| InChI Key | AMKXPXHJZCUIOT-NDIAQOJLSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C40H56O6 |
| Molecular Weight | 632.90 g/mol |
| Exact Mass | 632.40768950 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 7.70 |
| (1S,6S,11S,19S,23S,28S)-6,28-Dihydroxy-10,10,24,24-tetramethyl-1,16-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.020,30.023,28]dotriaconta-3,14,16,20(30)-tetraene-31,32-dione |
![2D Structure of (2S,3S,8aS,11S,12S,15aS)-2,12-Dihydroxy-7,15a-diisopropyl-20,20,21,21-tetramethyl-2,3:11,12-bisbutano-2,3,4,5,9,10,11,12,13,14,15,15a-dodecahydro-1H,8aH-8,16-dioxadicyclohepta[a,h]anthracene-14,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9a6613b0-8607-11ee-a36c-e19bddde20fd.jpg "2D Structure of (2S,3S,8aS,11S,12S,15aS)-2,12-Dihydroxy-7,15a-diisopropyl-20,20,21,21-tetramethyl-2,3:11,12-bisbutano-2,3,4,5,9,10,11,12,13,14,15,15a-dodecahydro-1H,8aH-8,16-dioxadicyclohepta[a,h]anthracene-14,15-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 | 98.32% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.91% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.75% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.97% | 96.77% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.07% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.95% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.52% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.40% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.71% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.41% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.20% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.07% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.82% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.49% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.96% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.99% | 96.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.51% | 99.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.58% | 90.71% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 85.32% | 94.05% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 84.09% | 93.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.85% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.34% | 86.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.31% | 80.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.72% | 97.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.47% | 94.73% |
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.
| Torreya grandis |
| PubChem | 15409698 |
| LOTUS | LTS0098413 |
| wikiData | Q104914704 |