methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,6b,7,13,14,14b-decahydropicene-2-carboxylate
| Internal ID | 5dc5ef5a-27ba-4839-8b69-37cf0d67f76f |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,6b,7,13,14,14b-decahydropicene-2-carboxylate |
| SMILES (Canonical) | CC12CCC(CC1C3(CCC4(C(C3(CC2)C)CC(=O)C5=C(C(=C(C=C54)O)O)C=O)C)C)(C)C(=O)OC |
| SMILES (Isomeric) | C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@@]4([C@@H]([C@]3(CC2)C)CC(=O)C5=C(C(=C(C=C54)O)O)C=O)C)C)(C)C(=O)OC |
| InChI | InChI=1S/C30H40O6/c1-26-7-8-27(2,25(35)36-6)15-22(26)30(5)12-10-28(3)18-13-20(33)24(34)17(16-31)23(18)19(32)14-21(28)29(30,4)11-9-26/h13,16,21-22,33-34H,7-12,14-15H2,1-6H3/t21-,22+,26+,27+,28-,29+,30-/m0/s1 |
| InChI Key | CRDQMRNVBQGOTH-ISDJXUMGSA-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 | 6.70 |
| 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 | 99.33% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.71% | 98.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.67% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.17% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.96% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.24% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.75% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.71% | 85.30% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.35% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.84% | 91.07% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.64% | 91.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.79% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.32% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.10% | 93.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.12% | 82.38% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 82.68% | 83.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.58% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.08% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.84% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.52% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.46% | 99.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.75% | 95.64% |
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.
| There are no matching plants. |
| PubChem | 101025369 |
| LOTUS | LTS0124454 |
| wikiData | Q104968484 |