(1S,2aR,4S,6aR,7aS,9aR,9bR,10R,12R,13S,14aR,15aS,15bS)-13-(2-hydroxypropan-2-yl)-3,3,9a,10,15a-pentamethyloctadecahydro-1H-12,14a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepine-1,4-diol
| Internal ID | 72a1351a-39b0-4ac2-8007-724712bac944 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1R,3S,4S,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-5,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O5/c1-16-12-18-23(25(4,5)33)35-30(34-18)14-27(7)22-17(31)13-19-24(2,3)20(32)8-9-28(19)15-29(22,28)11-10-26(27,6)21(16)30/h16-23,31-33H,8-15H2,1-7H3/t16-,17+,18-,19+,20+,21-,22+,23+,26-,27+,28-,29+,30-/m1/s1 |
| InChI Key | UIYLAWWWFYWOAN-NSAKQVMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (1S,2aR,4S,6aR,7aS,9aR,9bR,10R,12R,13S,14aR,15aS,15bS)-13-(2-hydroxypropan-2-yl)-3,3,9a,10,15a-pentamethyloctadecahydro-1H-12,14a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepine-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/68f1d4f0-8620-11ee-b0bc-49acbc428c0a.jpg "2D Structure of (1S,2aR,4S,6aR,7aS,9aR,9bR,10R,12R,13S,14aR,15aS,15bS)-13-(2-hydroxypropan-2-yl)-3,3,9a,10,15a-pentamethyloctadecahydro-1H-12,14a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepine-1,4-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.14% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.76% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.10% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.03% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.89% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.39% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.05% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.99% | 95.38% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.08% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.97% | 97.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.71% | 82.69% |
| CHEMBL204 | P00734 | Thrombin | 84.67% | 96.01% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.33% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.63% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.51% | 95.50% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.24% | 99.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.78% | 89.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.50% | 98.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.47% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.43% | 95.58% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.76% | 91.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.04% | 97.79% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.27% | 97.05% |
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.
| Astragalus orbiculatus |
| PubChem | 13943264 |
| LOTUS | LTS0056821 |
| wikiData | Q105273737 |