methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26R,28R,31Z)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate
| Internal ID | b75d87e6-58d0-4e22-9844-a603e1b2a0d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids |
| IUPAC Name | methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26R,28R,31Z)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate |
| SMILES (Canonical) | CC1CCCC(C(=O)CC(C(=O)CC2(C(CC(=C3C2C=C(CCC4C(O4)(CCC5C(O5)(C(C3)O)C)C)C)C)C(=O)C1)C(=O)OC)C(C)C)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H](C(=O)C[C@H](C(=O)C[C@]2([C@H](CC(=C3[C@@H]2/C=C(\CC[C@@H]4[C@](O4)(CC[C@@H]5[C@@](O5)([C@H](C3)O)C)C)/C)C)C(=O)C1)C(=O)OC)C(C)C)C |
| InChI | InChI=1S/C41H62O8/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-35(45)40(8)37(49-40)15-16-39(7)36(48-39)14-13-25(4)17-30(29)41(31,22-34(28)44)38(46)47-9/h17,23-24,26,28,30-31,35-37,45H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,30-,31+,35-,36+,37+,39+,40-,41-/m0/s1 |
| InChI Key | NAINEJISFQGSGR-MMPOORMJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H62O8 |
| Molecular Weight | 682.90 g/mol |
| Exact Mass | 682.44446893 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26R,28R,31Z)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/20d2acf0-82b3-11ee-943b-ad1a108c78ef.jpg "2D Structure of methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26R,28R,31Z)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.95% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.25% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.89% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.97% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.93% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.56% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.03% | 93.04% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.57% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 86.54% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.48% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.18% | 99.23% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.61% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.23% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.21% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.09% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.02% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.82% | 96.47% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.20% | 90.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.12% | 96.77% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.06% | 95.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.01% | 89.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 83.51% | 97.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.94% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.65% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.13% | 96.38% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.68% | 97.47% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.05% | 99.17% |
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.
| There are no matching plants. |
| PubChem | 163018310 |
| LOTUS | LTS0094947 |
| wikiData | Q105176332 |