(1R,3S,4S,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]tetracosan-9-ol
| Internal ID | e31777cf-4fcf-47a7-80ac-017ffc21ee78 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1R,3S,4S,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]tetracosan-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O4/c1-17-14-18-23(25(4,5)32)34-30(33-18)15-27(7)20-9-8-19-24(2,3)21(31)10-11-28(19)16-29(20,28)13-12-26(27,6)22(17)30/h17-23,31-32H,8-16H2,1-7H3/t17-,18-,19+,20+,21+,22-,23+,26-,27+,28-,29+,30-/m1/s1 |
| InChI Key | MLZXUKTWADRFDF-NXMNUQSJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of (1R,3S,4S,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]tetracosan-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ef38b960-8535-11ee-ac89-05ae6eef917c.jpg "2D Structure of (1R,3S,4S,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]tetracosan-9-ol")
| 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 | 98.37% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.63% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.58% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.62% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.59% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.78% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.75% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.53% | 92.94% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.49% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.63% | 95.38% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.57% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.14% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.09% | 96.09% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.63% | 98.99% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.59% | 87.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.57% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.30% | 95.50% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.54% | 97.64% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.99% | 92.88% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.76% | 90.93% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.62% | 99.43% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.25% | 91.03% |
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 | 163188970 |
| LOTUS | LTS0121618 |
| wikiData | Q105167402 |