[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-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-3a-yl]methyl hexadecanoate
| Internal ID | 4137f6c9-49c6-410a-be9c-7bb5c8d9f8a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-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-3a-yl]methyl hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C(=C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C(=C)C |
| InChI | InChI=1S/C55H86O5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-48(57)59-39-55-36-31-43(40(2)3)50(55)44-28-29-46-52(6)34-33-47(60-49(58)30-25-41-23-26-42(56)27-24-41)51(4,5)45(52)32-35-54(46,8)53(44,7)37-38-55/h23-27,30,43-47,50,56H,2,9-22,28-29,31-39H2,1,3-8H3/b30-25+/t43-,44+,45-,46+,47-,50+,52-,53+,54+,55+/m0/s1 |
| InChI Key | BNIWLFQIYHLZHJ-BSKOCRQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H86O5 |
| Molecular Weight | 827.30 g/mol |
| Exact Mass | 826.64752584 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 18.50 |
| There are no found synonyms. |
![2D Structure of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-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-3a-yl]methyl hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/343f9cd0-8732-11ee-a3e5-eb91bbc5df2d.jpg "2D Structure of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-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-3a-yl]methyl hexadecanoate")
| 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 | 98.00% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.03% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.26% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.22% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.97% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.53% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.48% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.87% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.52% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.30% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.49% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.51% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.08% | 89.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.58% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.50% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.85% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.02% | 97.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.23% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.28% | 82.69% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.26% | 98.35% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.20% | 92.86% |
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.
| Diospyros maritima |
| Vaccinium vitis-idaea |
| PubChem | 10724169 |
| LOTUS | LTS0184247 |
| wikiData | Q105151678 |