6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptane-3,4-diol
| Internal ID | 2e8bd345-f2d8-404a-85c3-0894e51f94fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptane-3,4-diol |
| SMILES (Canonical) | CC(C)C(C(CC(C)C1CCC2(C1(CCC3C2CCC4C3(CCC(C4(C)C)O)C)C)C)O)O |
| SMILES (Isomeric) | CC(C)C(C(CC(C)C1CCC2(C1(CCC3C2CCC4C3(CCC(C4(C)C)O)C)C)C)O)O |
| InChI | InChI=1S/C30H54O3/c1-18(2)26(33)23(31)17-19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h18-26,31-33H,9-17H2,1-8H3 |
| InChI Key | AFMHTBFFAPDHHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H54O3 |
| Molecular Weight | 462.70 g/mol |
| Exact Mass | 462.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 8.10 |
| There are no found synonyms. |
![2D Structure of 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptane-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4ca3e830-8825-11ee-ad2d-2126fc0dc63f.jpg "2D Structure of 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptane-3,4-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.40% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.07% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.94% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.88% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.61% | 97.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.78% | 95.93% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.16% | 98.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.48% | 91.11% |
| CHEMBL268 | P43235 | Cathepsin K | 86.45% | 96.85% |
| CHEMBL204 | P00734 | Thrombin | 86.18% | 96.01% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.80% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.54% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.89% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.78% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.62% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.47% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.16% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.56% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.57% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.47% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.46% | 97.79% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.26% | 95.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.17% | 92.78% |
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.
| Turraea pubescens |
| PubChem | 163017426 |
| LOTUS | LTS0115040 |
| wikiData | Q104911330 |