methyl (1S,6R,9S,12R,15S,18S,26S)-6,9,12,15,18,23,27,32-octamethyl-21-oxo-30-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),4,19,22,32-pentaene-12-carboxylate
| Internal ID | 14aeca22-8986-4e0f-aa5b-a49f70fa45ba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (1S,6R,9S,12R,15S,18S,26S)-6,9,12,15,18,23,27,32-octamethyl-21-oxo-30-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),4,19,22,32-pentaene-12-carboxylate |
| SMILES (Canonical) | CC1CCC(CC23C1(CC=C2C)OC4=C(O3)C=C5C(=C4C)C(=O)C=C6C5(CCC7(C6(CCC8(C7CC(CC8)(C)C(=O)OC)C)C)C)C)C(=C)C |
| SMILES (Isomeric) | CC1CCC(C[C@@]23[C@@]1(CC=C2C)OC4=C(O3)C=C5C(=C4C)C(=O)C=C6[C@]5(CC[C@@]7([C@@]6(CC[C@@]8(C7C[C@](CC8)(C)C(=O)OC)C)C)C)C)C(=C)C |
| InChI | InChI=1S/C45H60O5/c1-26(2)30-13-12-27(3)44-15-14-28(4)45(44,24-30)49-33-22-31-36(29(5)37(33)50-44)32(46)23-34-41(31,8)19-21-43(10)35-25-40(7,38(47)48-11)17-16-39(35,6)18-20-42(34,43)9/h14,22-23,27,30,35H,1,12-13,15-21,24-25H2,2-11H3/t27?,30?,35?,39-,40-,41+,42-,43+,44+,45+/m1/s1 |
| InChI Key | UROQTQHUKJHSIA-GDIGKSBRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H60O5 |
| Molecular Weight | 681.00 g/mol |
| Exact Mass | 680.44407501 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 11.00 |
| There are no found synonyms. |
![2D Structure of methyl (1S,6R,9S,12R,15S,18S,26S)-6,9,12,15,18,23,27,32-octamethyl-21-oxo-30-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),4,19,22,32-pentaene-12-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/01598620-85f1-11ee-83b1-9dc6b119b3e5.jpg "2D Structure of methyl (1S,6R,9S,12R,15S,18S,26S)-6,9,12,15,18,23,27,32-octamethyl-21-oxo-30-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),4,19,22,32-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 | 99.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.01% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.73% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.68% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.21% | 96.38% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 92.57% | 95.52% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.36% | 91.19% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.81% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.95% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.46% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.89% | 95.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.09% | 97.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.47% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.00% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.73% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.08% | 94.97% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.89% | 85.30% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.24% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.40% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.02% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.51% | 94.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.78% | 95.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.40% | 82.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.65% | 89.05% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.53% | 97.21% |
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 | 11377401 |
| LOTUS | LTS0070557 |
| wikiData | Q105277916 |