(1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
| Internal ID | 19b885e3-5e90-4c29-b06e-20572c41bb2e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h19-22,24-25,31H,1,9-17H2,2-8H3/t19-,20+,21+,22-,24+,25+,27+,28-,29+,30+/m0/s1 |
| InChI Key | XRTGGEDZRXMTSN-UNFHKAPWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/1ab06ae0-8355-11ee-a461-85550f86c5f0.jpg "2D Structure of (1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.34% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.37% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.47% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.23% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.16% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.59% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.54% | 96.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.70% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.40% | 94.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.95% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.88% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.53% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.47% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.07% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.10% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.43% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.62% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.53% | 97.05% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.14% | 97.33% |
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.
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| There are no matching plants. |
| PubChem | 21578886 |
| LOTUS | LTS0134882 |
| wikiData | Q105340742 |