[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-4-hydroxy-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] dodecanoate
| Internal ID | a022e29b-d1c8-4c2c-bb46-e53fba88ed3b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-4-hydroxy-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] dodecanoate |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C(=C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@H]4[C@H]5[C@@H](CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C(=C)C)C |
| InChI | InChI=1S/C42H72O3/c1-10-11-12-13-14-15-16-17-18-19-36(44)45-35-24-26-39(6)32(38(35,4)5)23-27-41(8)33(39)21-20-31-37-30(29(2)3)22-25-40(37,7)34(43)28-42(31,41)9/h30-35,37,43H,2,10-28H2,1,3-9H3/t30-,31-,32-,33+,34-,35-,37+,39-,40+,41+,42+/m0/s1 |
| InChI Key | LIWKTAWWXCGRNF-DQKOVMAOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H72O3 |
| Molecular Weight | 625.00 g/mol |
| Exact Mass | 624.54814615 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 14.10 |
| There are no found synonyms. |
![2D Structure of [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-4-hydroxy-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] dodecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8ff834b0-816d-11ee-8357-8d64e2abaef6.jpg "2D Structure of [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-4-hydroxy-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] dodecanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.86% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.75% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.87% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.46% | 98.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.88% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.55% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.28% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.91% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.75% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.48% | 92.98% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.96% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.94% | 92.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.22% | 82.69% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.89% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.83% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.11% | 96.38% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.94% | 82.50% |
| CHEMBL240 | Q12809 | HERG | 88.62% | 89.76% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.40% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.22% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.09% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.82% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.72% | 95.50% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 84.50% | 87.16% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.40% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.12% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.85% | 94.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.97% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.81% | 97.09% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.53% | 96.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.36% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.74% | 92.97% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.20% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.81% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.61% | 95.89% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 80.33% | 91.83% |
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.
| Arnica lonchophylla |
| PubChem | 162958180 |
| LOTUS | LTS0096580 |
| wikiData | Q105152391 |