Tomophagusin A
| Internal ID | 6844df94-87b8-4791-87ba-0e642e8fcaa1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2R,5R,6R,10R,11R)-2,6,12,12-tetramethyl-5-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]spiro[13-oxatetracyclo[9.2.2.01,9.02,6]pentadec-8-ene-10,5'-oxane]-2'-one |
| SMILES (Canonical) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CC=C4C35CCC(C46CCC(=O)OC6)C(O5)(C)C)C)C |
| SMILES (Isomeric) | CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC=C4[C@@]35CC[C@H]([C@]46CCC(=O)OC6)C(O5)(C)C)C)C |
| InChI | InChI=1S/C30H42O5/c1-18-7-8-21(34-25(18)32)19(2)20-9-14-28(6)27(20,5)13-10-23-29(15-12-24(31)33-17-29)22-11-16-30(23,28)35-26(22,3)4/h7,10,19-22H,8-9,11-17H2,1-6H3/t19-,20+,21-,22-,27+,28+,29+,30-/m0/s1 |
| InChI Key | NETGTQNVWACXBN-MSOZDTILSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H42O5 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.30 |
| (1R,2R,5R,6R,10R,11R)-2,6,12,12-tetramethyl-5-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]spiro[13-oxatetracyclo[9.2.2.01,9.02,6]pentadec-8-ene-10,5'-oxane]-2'-one |
| (1R,2R,5R,6R,10R,11R)-2,6,12,12-tetramethyl-5-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)spiro(13-oxatetracyclo(9.2.2.01,9.02,6)pentadec-8-ene-10,5'-oxane)-2'-one |
| RefChem:190378 |
| CHEMBL4572688 |
| CHEBI:223604 |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.54% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.09% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.75% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.75% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.42% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.04% | 96.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.61% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.03% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.68% | 82.69% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.18% | 93.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.08% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.66% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.42% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.03% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.73% | 90.17% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.97% | 88.84% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.33% | 93.03% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.11% | 91.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145720886 |
| LOTUS | LTS0096020 |
| wikiData | Q105178185 |