(3S,5R,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 3fe295c1-96d1-4818-a812-da3c7379fe51 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5R,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(=CCCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@]3(CC[C@@H](C4(C)C)O)C)C)C)C |
| InChI | InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,22-26,31H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24+,25-,26+,28-,29-,30-/m1/s1 |
| InChI Key | WZAMDSBJONFHAO-SJHNQIAUSA-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 | 10.00 |
| There are no found synonyms. |
![2D Structure of (3S,5R,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/920d4be0-86bb-11ee-9652-cd3052cf9ce3.jpg "2D Structure of (3S,5R,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.36% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.04% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.96% | 97.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.94% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.54% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.71% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.51% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.13% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.93% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.17% | 94.45% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.05% | 92.98% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.17% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.56% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.41% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.85% | 99.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.71% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.17% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.12% | 95.89% |
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 segetalis |
| Inula helenium |
| PubChem | 163050265 |
| LOTUS | LTS0070633 |
| wikiData | Q105322908 |