methyl 2,9-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-3,10-dioxo-2,4,5,6,6a,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
| Internal ID | 7e99f0af-0047-4f88-ac39-c2627e36e742 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl 2,9-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-3,10-dioxo-2,4,5,6,6a,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate |
| SMILES (Canonical) | CC1CC2C(CCC3(C2(CCC4(C3CCC5(C4CC(C(=O)C5C)O)C(=O)OC)C)C)C)(C(C1=O)O)C |
| SMILES (Isomeric) | CC1CC2C(CCC3(C2(CCC4(C3CCC5(C4CC(C(=O)C5C)O)C(=O)OC)C)C)C)(C(C1=O)O)C |
| InChI | InChI=1S/C30H46O6/c1-16-14-20-27(4,24(34)22(16)32)11-13-28(5)19-8-9-30(25(35)36-7)17(2)23(33)18(31)15-21(30)26(19,3)10-12-29(20,28)6/h16-21,24,31,34H,8-15H2,1-7H3 |
| InChI Key | MSVQOBXUOCLVIA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O6 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.67% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.04% | 85.30% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.65% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.22% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.68% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.47% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.41% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.82% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.46% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.35% | 83.82% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.12% | 91.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.05% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.98% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.91% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.63% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.05% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.77% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.46% | 98.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.31% | 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.
| Tripterygium wilfordii |
| PubChem | 73809775 |
| LOTUS | LTS0066220 |
| wikiData | Q105171469 |