Petatrichol A
| Internal ID | 2e1b2e97-9c9b-4655-9598-1d790edc0773 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids > 12-beta-hydroxysteroids |
| IUPAC Name | (1S,2S,4R,5S,8R,9S,10S,11S,14S,18R,22R)-2,5,8,9,11,14,19,19-octamethyl-23-oxahexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-15(20)-ene-4,18-diol |
| SMILES (Canonical) | CC1CCC2(C(CC3(C(C2C1C)(CCC4(C35C(O5)CC6=C4CCC(C6(C)C)O)C)C)C)O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@@H](C[C@]3([C@]([C@@H]2[C@H]1C)(CC[C@@]4([C@]35[C@H](O5)CC6=C4CC[C@H](C6(C)C)O)C)C)C)O)C |
| InChI | InChI=1S/C30H48O3/c1-17-11-12-26(5)22(32)16-29(8)28(7,24(26)18(17)2)14-13-27(6)19-9-10-21(31)25(3,4)20(19)15-23-30(27,29)33-23/h17-18,21-24,31-32H,9-16H2,1-8H3/t17-,18+,21-,22-,23-,24-,26-,27+,28+,29+,30-/m1/s1 |
| InChI Key | JKRDJLUZDFFCPV-YYAAKRLPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 6.00 |
| (1S,2S,4R,5S,8R,9S,10S,11S,14S,18R,22R)-2,5,8,9,11,14,19,19-Octamethyl-23-oxahexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-15(20)-ene-4,18-diol |
| 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 | 95.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.16% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.15% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.10% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.54% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.09% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.86% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.76% | 91.49% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.05% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.97% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.40% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.14% | 95.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.95% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.60% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.38% | 86.33% |
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.
| Petasites tricholobus |
| PubChem | 11547034 |
| LOTUS | LTS0268546 |
| wikiData | Q105130494 |