1-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aS,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanol
| Internal ID | 1684c841-d446-4d04-90fb-e0b97dad22ba |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | 1-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aS,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanol |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C)O |
| SMILES (Isomeric) | CC([C@@H]1CC[C@]2([C@]1(CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C)C)O |
| InChI | InChI=1S/C30H52O/c1-20(31)21-12-16-29(7)24-11-10-23-26(4)15-9-14-25(2,3)22(26)13-17-28(23,6)30(24,8)19-18-27(21,29)5/h20-24,31H,9-19H2,1-8H3/t20?,21-,22-,23+,24+,26-,27-,28+,29+,30+/m0/s1 |
| InChI Key | NQFCYGLPPJBALD-ULHLHCEOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.10 |
| There are no found synonyms. |
![2D Structure of 1-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aS,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanol](https://plantaedb.com/storage/docs/compounds/2023/11/bfeb5a40-8527-11ee-b7ff-ed59d019d769.jpg "2D Structure of 1-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aS,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanol")
| 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 | 97.95% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.03% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.38% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.27% | 98.95% |
| CHEMBL268 | P43235 | Cathepsin K | 89.81% | 96.85% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.00% | 99.18% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.89% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.64% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.79% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.71% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.92% | 98.10% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.75% | 92.86% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.68% | 91.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.46% | 92.88% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.46% | 95.58% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.44% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.39% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.73% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.21% | 92.98% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.22% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.02% | 93.04% |
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 capillus-veneris |
| PubChem | 162817119 |
| LOTUS | LTS0078341 |
| wikiData | Q105183749 |