(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 1d3e709b-1c4a-45e5-8746-3e28d6163fca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C |
| InChI | InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25-,26+,28+,29+,30-/m0/s1 |
| InChI Key | CAHGCLMLTWQZNJ-IEDMCEMRSA-N |
| Popularity | 1 reference 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 | 8.90 |
| There are no found synonyms. |
![2D Structure of (3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/092c4a90-8611-11ee-9e67-c742814f3d14.jpg "2D Structure of (3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.79% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.62% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.14% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.73% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.06% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.28% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.06% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.03% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.36% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.05% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.80% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.95% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.92% | 100.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.27% | 91.38% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.16% | 97.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.68% | 92.62% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.42% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.37% | 90.08% |
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 thymifolia |
| PubChem | 162937264 |
| LOTUS | LTS0222001 |
| wikiData | Q104951330 |