methyl (2R,5S,8R,11S,14R,22S,31R)-2,5,8,11,14,19,25,31-octamethyl-28-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.024,30]tetratriaconta-1(34),16,18,20(33),24(30)-pentaene-8-carboxylate
| Internal ID | 33531337-1aa6-4644-a940-ab43e3fc8699 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (2R,5S,8R,11S,14R,22S,31R)-2,5,8,11,14,19,25,31-octamethyl-28-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.024,30]tetratriaconta-1(34),16,18,20(33),24(30)-pentaene-8-carboxylate |
| SMILES (Canonical) | CC1CCC(CC2=C1CC3C2(OC4=C(O3)C(=C5C=CC6C(C5=C4)(CCC7(C6(CCC8(C7CC(CC8)(C)C(=O)OC)C)C)C)C)C)C)C(=C)C |
| SMILES (Isomeric) | CC1CCC(CC2=C1C[C@H]3[C@@]2(OC4=C(O3)C(=C5C=CC6[C@](C5=C4)(CC[C@@]7([C@@]6(CC[C@@]8(C7C[C@](CC8)(C)C(=O)OC)C)C)C)C)C)C)C(=C)C |
| InChI | InChI=1S/C45H62O4/c1-26(2)29-13-12-27(3)31-23-37-45(10,33(31)22-29)49-34-24-32-30(28(4)38(34)48-37)14-15-35-42(32,7)19-21-44(9)36-25-41(6,39(46)47-11)17-16-40(36,5)18-20-43(35,44)8/h14-15,24,27,29,35-37H,1,12-13,16-23,25H2,2-11H3/t27?,29?,35?,36?,37-,40+,41+,42-,43+,44-,45+/m0/s1 |
| InChI Key | RVCDVYKZKPGMKW-AFYBDMPDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H62O4 |
| Molecular Weight | 667.00 g/mol |
| Exact Mass | 666.46481045 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 11.70 |
| There are no found synonyms. |
![2D Structure of methyl (2R,5S,8R,11S,14R,22S,31R)-2,5,8,11,14,19,25,31-octamethyl-28-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.024,30]tetratriaconta-1(34),16,18,20(33),24(30)-pentaene-8-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/598517e0-864c-11ee-83c8-e536c9c9bc83.jpg "2D Structure of methyl (2R,5S,8R,11S,14R,22S,31R)-2,5,8,11,14,19,25,31-octamethyl-28-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.024,30]tetratriaconta-1(34),16,18,20(33),24(30)-pentaene-8-carboxylate")
| 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 | 99.27% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.71% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 94.60% | 89.76% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.46% | 92.94% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.68% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.23% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.68% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.84% | 85.14% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.35% | 97.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.05% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.94% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.42% | 98.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.31% | 97.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.65% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.24% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.64% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.65% | 86.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.92% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.60% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.91% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.47% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.26% | 100.00% |
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.
| Cheiloclinium hippocrateoides |
| PubChem | 11411268 |
| LOTUS | LTS0203696 |
| wikiData | Q105245957 |