1-[(1R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone
| Internal ID | 86576538-57bf-4074-b432-a6118b844ebe |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 18-hydroxysteroids |
| IUPAC Name | 1-[(1R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O3/c1-18(31)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h19-24,30,32H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24+,26+,27+,28+,29+/m0/s1 |
| InChI Key | BSALBDFYJLSIOZ-MMNZSSGFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O3 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of 1-[(1R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/22995670-8645-11ee-8462-9b0a60f992a4.jpg "2D Structure of 1-[(1R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone")
| 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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 96.40% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.01% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.80% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.24% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.16% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.60% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.53% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.71% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.68% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.44% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.79% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.18% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.14% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.05% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.73% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.24% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.60% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 80.02% | 97.50% |
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.
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| There are no matching plants. |
| PubChem | 162878500 |
| LOTUS | LTS0133855 |
| wikiData | Q104945117 |