(1R,3aR,5aR,5bR,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,11,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
| Internal ID | 4b4acb2e-0491-47b4-96fe-042f6327c2ff |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (1R,3aR,5aR,5bR,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,11,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5=CCC4(C3(CC2)C)C)(C)C)C)C |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C(C5=CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C |
| InChI | InChI=1S/C30H46O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h12,20-21,23,25H,1,9-11,13-18H2,2-8H3/t20-,21+,23+,25+,27+,28-,29+,30+/m0/s1 |
| InChI Key | ZZTAMWAQHJYRNV-ONGMJTNISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O |
| Molecular Weight | 422.70 g/mol |
| Exact Mass | 422.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.80 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aR,5bR,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,11,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/084ea870-8715-11ee-9b45-bfc7847dc0c6.jpg "2D Structure of (1R,3aR,5aR,5bR,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,11,11b,12,13,13a,13b-dodecahydro-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.59% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.10% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.95% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.94% | 96.61% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.16% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.70% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.03% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.88% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.27% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.14% | 97.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.08% | 96.38% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.62% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.36% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.31% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.04% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.13% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.65% | 95.89% |
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.
| Pleurostylia opposita |
| PubChem | 162998252 |
| LOTUS | LTS0179512 |
| wikiData | Q105387034 |