(3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
| Internal ID | 0321ed22-91a0-491d-8f0b-f523540a77ee |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | CC(C)C12CCCC1C3CCC4C5(CCC(=O)C(C5CCC4(C3=CC2)C)(C)C)C |
| SMILES (Isomeric) | CC(C)[C@]12CCC[C@H]1[C@@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)C |
| InChI | InChI=1S/C28H44O/c1-18(2)28-14-7-8-21(28)19-9-10-23-26(5,20(19)11-17-28)15-12-22-25(3,4)24(29)13-16-27(22,23)6/h11,18-19,21-23H,7-10,12-17H2,1-6H3/t19-,21+,22+,23+,26+,27+,28-/m1/s1 |
| InChI Key | PAKMGJNJPGKUMB-RPBVTGBZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.00 |
| There are no found synonyms. |
![2D Structure of (3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/fb08cba0-8635-11ee-9a28-25c0f363d4b3.jpg "2D Structure of (3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[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 | 97.92% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.15% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.63% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.56% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.86% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.64% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.18% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.61% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.94% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.78% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.30% | 96.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.55% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.18% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.80% | 82.69% |
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.
| Euphorbia mellifera |
| Euphorbia stygiana |
| PubChem | 101251715 |
| LOTUS | LTS0051559 |
| wikiData | Q105204573 |