(3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol
| Internal ID | f74b57d2-7b19-4077-b275-6c41a503ce6b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 7-hydroxysteroids > 7-alpha-hydroxysteroids |
| IUPAC Name | (3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol |
| SMILES (Canonical) | CC(C)C1CC=C2C1(CCC3(C2C(CC4C3(CCC5C4(CCCC5(C)C)C)C)O)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC=C2[C@@]1(CC[C@@]3([C@@H]2[C@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)O)C)C |
| InChI | InChI=1S/C30H50O/c1-19(2)20-10-11-21-25-22(31)18-24-28(6)14-9-13-26(3,4)23(28)12-15-29(24,7)30(25,8)17-16-27(20,21)5/h11,19-20,22-25,31H,9-10,12-18H2,1-8H3/t20-,22+,23+,24-,25+,27-,28+,29-,30-/m1/s1 |
| InChI Key | QBPFGVAFXQFATR-WNUVOKHSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.20 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol](https://plantaedb.com/storage/docs/compounds/2023/11/37c8ccf0-8609-11ee-a636-c9fdd8b4ddc4.jpg "2D Structure of (3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol")
| 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 | 95.38% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.04% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.81% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.99% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.48% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.16% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.88% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.15% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.02% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.31% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.12% | 93.99% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.89% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.90% | 93.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.16% | 91.03% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.12% | 95.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.83% | 96.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.55% | 99.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.06% | 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.
| Adiantum raddianum |
| PubChem | 15819202 |
| LOTUS | LTS0216079 |
| wikiData | Q105217937 |