(3aR,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-2H-cyclopenta[a]chrysen-9-one
| Internal ID | ee265151-6c38-46ef-9aa3-e496a46f61f6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-2H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4=CCC5)C)C)C)C |
| SMILES (Isomeric) | C[C@]12CCC=C1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C |
| InChI | InChI=1S/C27H42O/c1-23(2)20-11-15-27(6)21(25(20,4)14-12-22(23)28)10-9-19-18-8-7-13-24(18,3)16-17-26(19,27)5/h8,19-21H,7,9-17H2,1-6H3/t19-,20+,21-,24-,25+,26-,27-/m1/s1 |
| InChI Key | MKODUFPLOJRPAO-KNOFZFNKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-2H-cyclopenta[a]chrysen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/63a18390-8103-11ee-8cbd-973daf5ad1ad.jpg "2D Structure of (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-2H-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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.82% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.73% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.26% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.94% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.58% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.24% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.47% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.13% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.73% | 100.00% |
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.
| Arabidopsis thaliana |
| Asparagus dumosus |
| Dioscorea spongiosa |
| PubChem | 162899793 |
| LOTUS | LTS0023619 |
| wikiData | Q104981666 |