methyl (1S,6R,9S,12R,15S,18R,26S)-6,9,12,15,18,23,31,34-octamethyl-28-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate
| Internal ID | 5d025f51-aff5-42b5-bbe6-3e17634f0512 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (1S,6R,9S,12R,15S,18R,26S)-6,9,12,15,18,23,31,34-octamethyl-28-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate |
| SMILES (Canonical) | CC1CCC(CC23C1(CC=C2C)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 |
| SMILES (Isomeric) | CC1CCC(C[C@@]23[C@@]1(CC=C2C)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 |
| InChI | InChI=1S/C45H62O4/c1-27(2)31-13-12-28(3)44-17-16-29(4)45(44,25-31)49-37-30(5)32-14-15-35-41(8,33(32)24-34(37)48-44)21-23-43(10)36-26-40(7,38(46)47-11)19-18-39(36,6)20-22-42(35,43)9/h14-16,24,28,31,35-36H,1,12-13,17-23,25-26H2,2-11H3/t28?,31?,35?,36?,39-,40-,41+,42-,43+,44+,45+/m1/s1 |
| InChI Key | YCBLLXLXUDSMOB-WESYEVCFSA-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 | 12.10 |
| There are no found synonyms. |
![2D Structure of methyl (1S,6R,9S,12R,15S,18R,26S)-6,9,12,15,18,23,31,34-octamethyl-28-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/43d0c980-857d-11ee-b836-e78a53d4e291.jpg "2D Structure of methyl (1S,6R,9S,12R,15S,18R,26S)-6,9,12,15,18,23,31,34-octamethyl-28-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,33-pentaene-12-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 | 99.62% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 96.38% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.60% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.12% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.73% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.49% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.46% | 96.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.78% | 89.05% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.50% | 94.80% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.00% | 96.43% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.79% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.94% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.51% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.27% | 97.33% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.20% | 94.97% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.99% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.28% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.36% | 96.38% |
| CHEMBL5028 | O14672 | ADAM10 | 81.82% | 97.50% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.82% | 97.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.37% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.14% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.13% | 97.09% |
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 | 11216015 |
| LOTUS | LTS0118559 |
| wikiData | Q105346166 |