(3E,5E,9R,10R,12S,13S,14E,19S,20S)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one
| Internal ID | be091919-5c10-46df-9866-527dae093c3d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5E,9R,10R,12S,13S,14E,19S,20S)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one |
| SMILES (Canonical) | CCCC(C)C1C(O1)C2C(CC(=C)CC=CC(C(C(=C)C(C(C(=C)CC=CC(=CC(=O)O2)C)O)O)O)O)C |
| SMILES (Isomeric) | CCC[C@H](C)[C@H]1[C@@H](O1)[C@@H]2[C@H](CC(=C)C/C=C/[C@@H]([C@H](C(=C)[C@H]([C@@H](C(=C)C/C=C/C(=C/C(=O)O2)/C)O)O)O)O)C |
| InChI | InChI=1S/C31H46O7/c1-8-11-21(5)29-31(38-29)30-22(6)16-18(2)13-10-15-24(32)27(35)23(7)28(36)26(34)20(4)14-9-12-19(3)17-25(33)37-30/h9-10,12,15,17,21-22,24,26-32,34-36H,2,4,7-8,11,13-14,16H2,1,3,5-6H3/b12-9+,15-10+,19-17+/t21-,22-,24-,26+,27-,28+,29-,30-,31+/m0/s1 |
| InChI Key | NFOKXEYWZUZJRF-JRVHKGBLSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C31H46O7 |
| Molecular Weight | 530.70 g/mol |
| Exact Mass | 530.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 3.50 |
| CHEMBL1908344 |
![2D Structure of (3E,5E,9R,10R,12S,13S,14E,19S,20S)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/amphidinolide-a.jpg "2D Structure of (3E,5E,9R,10R,12S,13S,14E,19S,20S)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.80% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.04% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.13% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.45% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.79% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.75% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.28% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.66% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.36% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.93% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.89% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.48% | 91.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.27% | 82.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.09% | 99.23% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.72% | 85.94% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 84.81% | 95.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.83% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.57% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.93% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.87% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.40% | 99.17% |
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.
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| There are no matching plants. |
| PubChem | 57396919 |
| LOTUS | LTS0078011 |
| wikiData | Q104250739 |