macrocalyxoformin B
| Internal ID | a8a0b0d8-ca60-469f-b07d-78d4f36cd8b7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,2S,5R,8S,11S,14R,17S,20R)-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione |
| SMILES (Canonical) | CC12CCC3C4(C1C(OC2)OC4)C5CCC6CC5(C(=O)C6=C)C(=O)O3 |
| SMILES (Isomeric) | C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@@H]5CC[C@@H]6C[C@]5(C(=O)C6=C)C(=O)O3 |
| InChI | InChI=1S/C20H24O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)25-13-5-6-18(2)8-23-16-14(18)20(12,13)9-24-16/h11-14,16H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19+,20-/m1/s1 |
| InChI Key | QRZAIOQXVJRCBS-OSKYZRHQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 2.60 |
| (1S*,2S*,5R*,8S*,11S*,14R*, 17S*,20R*)-14-Methyl-6-methylene-10,16,18- trioxahexacyclo[12.5.1.1^5,8^.0^1,11^.0^2,8^.0^17,20^]henicosane-7,9-dione |
| 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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.68% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.55% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.66% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.63% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.57% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.72% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.28% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.60% | 92.94% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.15% | 93.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.52% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.50% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.29% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.29% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.53% | 95.38% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.23% | 85.11% |
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.
| Isodon rubescens |
| Isodon sculponeatus |
| PubChem | 15922654 |
| LOTUS | LTS0057112 |
| wikiData | Q105226765 |