methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate
| Internal ID | 61c4535c-5d7f-477e-ae40-b7b9f3543dd6 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate |
| SMILES (Canonical) | CC1=C2C(=CC(=C1O)O)C3(CCC4(C5CC(CCC5(CCC4(C3C(=O)C2=O)C)C)(C)C(=O)OC)C)C |
| SMILES (Isomeric) | CC1=C2C(=CC(=C1O)O)[C@@]3(CC[C@]4([C@@H]5C[C@](CC[C@@]5(CC[C@@]4([C@H]3C(=O)C2=O)C)C)(C)C(=O)OC)C)C |
| InChI | InChI=1S/C30H40O6/c1-16-20-17(14-18(31)21(16)32)28(4)11-13-29(5)19-15-27(3,25(35)36-7)9-8-26(19,2)10-12-30(29,6)24(28)23(34)22(20)33/h14,19,24,31-32H,8-13,15H2,1-7H3/t19-,24+,26-,27-,28+,29+,30-/m1/s1 |
| InChI Key | AXPMRAIDBKMLIQ-SUTDLXDASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O6 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 6.40 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.71% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.21% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.15% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.75% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.61% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.53% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.21% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.94% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.57% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 84.53% | 89.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.43% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.85% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.80% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.58% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.30% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.82% | 91.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.90% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.88% | 94.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.60% | 99.15% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.47% | 96.00% |
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.
| Cheiloclinium hippocrateoides |
| Maytenus woodsonii |
| PubChem | 102207973 |
| LOTUS | LTS0208510 |
| wikiData | Q104399542 |