(E)-3-(4-hydroxyphenyl)-1-[(1S,3R,6S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]prop-2-en-1-one
| Internal ID | cd312c68-a1de-44cb-b5c8-b1a0af079980 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E)-3-(4-hydroxyphenyl)-1-[(1S,3R,6S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]prop-2-en-1-one |
| SMILES (Canonical) | CC(CCC(C)(C)C(=C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)C(=O)C=CC6=CC=C(C=C6)O)C)C |
| SMILES (Isomeric) | C[C@H](CCC(C)(C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)C(=O)/C=C/C6=CC=C(C=C6)O)C)C |
| InChI | InChI=1S/C41H60O2/c1-27(2)36(4,5)21-18-28(3)31-19-22-39(9)35-17-16-34-37(6,7)32(33(43)15-12-29-10-13-30(42)14-11-29)20-23-40(34)26-41(35,40)25-24-38(31,39)8/h10-15,28,31-32,34-35,42H,1,16-26H2,2-9H3/b15-12+/t28-,31-,32-,34?,35?,38-,39+,40-,41+/m1/s1 |
| InChI Key | JMXMIHVPTCKCDT-NTDRGAGCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H60O2 |
| Molecular Weight | 584.90 g/mol |
| Exact Mass | 584.45933115 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 13.20 |
| There are no found synonyms. |
![2D Structure of (E)-3-(4-hydroxyphenyl)-1-[(1S,3R,6S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]prop-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/4412cd80-82c5-11ee-b79a-2f2aa541bb12.jpg "2D Structure of (E)-3-(4-hydroxyphenyl)-1-[(1S,3R,6S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]prop-2-en-1-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.35% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.28% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.77% | 97.93% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.18% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.98% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.28% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.09% | 90.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.96% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.10% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.98% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.66% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.64% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.09% | 91.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.50% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.92% | 85.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.68% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.10% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.03% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.51% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.14% | 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.
| Scaphyglottis livida |
| PubChem | 163014042 |
| LOTUS | LTS0239261 |
| wikiData | Q103815866 |