1,20,21-Trihydroxy-10,10-dimethyl-17-methylidene-5-[1-(9,10,15,18-tetrahydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl)propan-2-yl]-2,4,6-trioxahexacyclo[9.8.1.116,19.03,12.07,12.013,19]henicosan-18-one
| Internal ID | ca303a19-3b12-41f0-a75e-fe3fbe7edb73 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | 1,20,21-trihydroxy-10,10-dimethyl-17-methylidene-5-[1-(9,10,15,18-tetrahydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl)propan-2-yl]-2,4,6-trioxahexacyclo[9.8.1.116,19.03,12.07,12.013,19]henicosan-18-one |
| SMILES (Canonical) | CC(CC1C2CCC3C45COC(C3(C2O)C1=O)(C(C4C(CCC5O)(C)C)O)O)C6OC7CCC(C8C79C1CCC2C(C1(C(=O)C2=C)C(C8O)(OC9O6)O)O)(C)C |
| SMILES (Isomeric) | CC(CC1C2CCC3C45COC(C3(C2O)C1=O)(C(C4C(CCC5O)(C)C)O)O)C6OC7CCC(C8C79C1CCC2C(C1(C(=O)C2=C)C(C8O)(OC9O6)O)O)(C)C |
| InChI | InChI=1S/C43H60O13/c1-17(15-21-20-8-9-22-38-16-53-42(51,40(22,30(20)47)31(21)48)32(49)26(38)36(3,4)13-11-24(38)44)34-54-25-12-14-37(5,6)27-33(50)43(52)41-23(39(25,27)35(55-34)56-43)10-7-19(29(41)46)18(2)28(41)45/h17,19-27,29-30,32-35,44,46-47,49-52H,2,7-16H2,1,3-6H3 |
| InChI Key | MVPNSGQZDWOVON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H60O13 |
| Molecular Weight | 784.90 g/mol |
| Exact Mass | 784.40339196 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of 1,20,21-Trihydroxy-10,10-dimethyl-17-methylidene-5-[1-(9,10,15,18-tetrahydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl)propan-2-yl]-2,4,6-trioxahexacyclo[9.8.1.116,19.03,12.07,12.013,19]henicosan-18-one](https://plantaedb.com/storage/docs/compounds/2023/11/2253c9c0-859d-11ee-88e2-e3388f1bd3ed.jpg "2D Structure of 1,20,21-Trihydroxy-10,10-dimethyl-17-methylidene-5-[1-(9,10,15,18-tetrahydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl)propan-2-yl]-2,4,6-trioxahexacyclo[9.8.1.116,19.03,12.07,12.013,19]henicosan-18-one")
| 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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.10% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.61% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.99% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.81% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.11% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.96% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.04% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.56% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.63% | 97.79% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.91% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.63% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.26% | 97.28% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.06% | 95.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.71% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.41% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.26% | 97.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.19% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.08% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.71% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.70% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.02% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.95% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.77% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.75% | 91.19% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.44% | 100.00% |
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.
| Isodon rubescens |
| PubChem | 72998324 |
| LOTUS | LTS0181711 |
| wikiData | Q105173227 |