Costatolide
| Internal ID | 804e7dff-033a-4c00-8079-138146e38c46 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins |
| IUPAC Name | (16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one |
| SMILES (Canonical) | CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)O |
| SMILES (Isomeric) | CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@H]([C@@H](O4)C)C)O |
| InChI | InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m0/s1 |
| InChI Key | NIDRYBLTWYFCFV-PZROIBLQSA-N |
| Popularity | 72 references in papers |
| Molecular Formula | C22H26O5 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.80 |
| (16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo(12.4.0.02,7.08,13)octadeca-1(14),2(7),5,8(13),11-pentaen-4-one |
| (16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one |
| RefChem:128201 |
| GlyTouCan:G64274VX |
| G64274VX |
| (2S)-4-chloro-2-((Z)-1-chloroprop-1-en-2-yl)-5-methyl-2,3-dihydropyran-6-one |
| 63023-58-5 |
| (-)-Calanolide B |
| Costatolide (Calophyllum) |
| 909-14-8 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3594 | Q16790 | Carbonic anhydrase IX |
830 nM |
Ki |
via Super-PRED
|
| CHEMBL3242 | O43570 | Carbonic anhydrase XII |
810 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.42% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.22% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.08% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.56% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.27% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.68% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.58% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.38% | 96.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.09% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.75% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.60% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.85% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.63% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.08% | 96.77% |
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.
| Calophyllum brasiliense |
| Calophyllum cerasiferum |
| Calophyllum lanigerum |
| Calophyllum teysmannii |
| Calophyllum teysmannii var. inophylloide |
| PubChem | 461128 |
| NPASS | NPC142563 |
| ChEMBL | CHEMBL7187 |
| LOTUS | LTS0055017 |
| wikiData | Q27134006 |