[(1R,3aR,5S,5aR,5bR,6S,7aR,9S,11aS,11bR,13aR,13bR)-5,6-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] octadecanoate
| Internal ID | 420d1395-fd95-4267-b06e-85de2db45012 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,3aR,5S,5aR,5bR,6S,7aR,9S,11aS,11bR,13aR,13bR)-5,6-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] octadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CC(C4(C3(C(CC2C1(C)C)O)C)C)O)C)C(=C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(C[C@@H]([C@]4([C@@]3([C@H](C[C@H]2C1(C)C)O)C)C)O)C)C(=C)C)C |
| InChI | InChI=1S/C48H84O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(51)52-41-29-31-46(7)37-27-26-36-43-35(34(2)3)28-30-45(43,6)33-40(50)47(36,8)48(37,9)39(49)32-38(46)44(41,4)5/h35-41,43,49-50H,2,10-33H2,1,3-9H3/t35-,36+,37+,38-,39-,40-,41-,43+,45+,46+,47-,48-/m0/s1 |
| InChI Key | VNBGHGMZQVPXNW-ORXSZNTHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H84O4 |
| Molecular Weight | 725.20 g/mol |
| Exact Mass | 724.63696116 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 16.20 |
| There are no found synonyms. |
![2D Structure of [(1R,3aR,5S,5aR,5bR,6S,7aR,9S,11aS,11bR,13aR,13bR)-5,6-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] octadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4a179bb0-85ea-11ee-ab73-b399772873b6.jpg "2D Structure of [(1R,3aR,5S,5aR,5bR,6S,7aR,9S,11aS,11bR,13aR,13bR)-5,6-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] octadecanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 98.75% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.46% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.34% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.21% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.48% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.94% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.90% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.79% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.27% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.51% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.41% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.19% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.50% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.01% | 90.17% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 88.24% | 97.63% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.19% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.97% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.95% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.33% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.29% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.45% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.34% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.05% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.90% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.81% | 96.77% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.12% | 82.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.13% | 95.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.07% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.51% | 89.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.15% | 97.50% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 81.71% | 87.16% |
| CHEMBL240 | Q12809 | HERG | 81.36% | 89.76% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.10% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.63% | 90.08% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.32% | 96.43% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.23% | 92.98% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.05% | 94.33% |
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.
| Ileostylus micranthus |
| PubChem | 14038993 |
| LOTUS | LTS0071991 |
| wikiData | Q105289468 |