(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-[(1R)-1-hydroxyethyl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
| Internal ID | 181c5236-43a9-40f6-aa1c-ee17680bddf3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-[(1R)-1-hydroxyethyl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-24,30-31H,8-17H2,1-7H3/t18-,19+,20-,21+,22-,23-,24-,26-,27+,28-,29-/m1/s1 |
| InChI Key | QZOQRCLOUAWPGS-QFFCLUIXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H50O2 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-[(1R)-1-hydroxyethyl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol](https://plantaedb.com/storage/docs/compounds/2023/07/062b43e0-25ed-11ee-a6c9-2fdb8ab3b075.jpg "2D Structure of (1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-[(1R)-1-hydroxyethyl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.54% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.79% | 96.38% |
| CHEMBL204 | P00734 | Thrombin | 94.30% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.14% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.04% | 90.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.07% | 92.98% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.08% | 99.18% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.35% | 91.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.52% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.34% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.04% | 98.10% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.83% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.38% | 92.88% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 87.32% | 88.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.19% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.14% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.79% | 95.89% |
| CHEMBL268 | P43235 | Cathepsin K | 84.67% | 96.85% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.42% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.77% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.71% | 99.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.27% | 92.97% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.25% | 99.00% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 80.85% | 81.88% |
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.
| Euonymus carnosus |
| PubChem | 76310266 |
| NPASS | NPC142712 |
| ChEMBL | CHEMBL3109387 |