[(1S,2S,3aR,5R,6Z,9S,10R,11R,12S,13Z)-3a,9,10,11,12-pentaacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
Internal ID | ecb8a592-bde0-4108-a2db-6623b056c0f5 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
IUPAC Name | [(1S,2S,3aR,5R,6Z,9S,10R,11R,12S,13Z)-3a,9,10,11,12-pentaacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
SMILES (Canonical) | CC1CC2(C(=CC(C(C(C(C(C=CC(C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)OC(=O)C)C1OC(=O)C3=CC=CC=C3)OC(=O)C |
SMILES (Isomeric) | C[C@H]1C[C@]2(/C(=C\[C@]([C@@H]([C@@H]([C@H](C(/C=C\[C@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)OC(=O)C)/[C@H]1OC(=O)C3=CC=CC=C3)OC(=O)C |
InChI | InChI=1S/C37H46O13/c1-20-16-17-35(8,9)32(46-23(4)39)30(45-22(3)38)33(47-24(5)40)36(10,49-25(6)41)19-28-29(48-34(44)27-14-12-11-13-15-27)21(2)18-37(28,31(20)43)50-26(7)42/h11-17,19-21,29-30,32-33H,18H2,1-10H3/b17-16-,28-19-/t20-,21+,29+,30-,32-,33-,36+,37-/m1/s1 |
InChI Key | HXMJADWUMPWCNP-QEVQIJJVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H46O13 |
Molecular Weight | 698.80 g/mol |
Exact Mass | 698.29384152 g/mol |
Topological Polar Surface Area (TPSA) | 175.00 Ų |
XlogP | 4.50 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.97% | 90.17% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.10% | 91.49% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.41% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.63% | 95.56% |
CHEMBL240 | Q12809 | HERG | 91.33% | 89.76% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.04% | 91.19% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.07% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 86.51% | 98.95% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.07% | 82.69% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.97% | 99.23% |
CHEMBL5028 | O14672 | ADAM10 | 84.17% | 97.50% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.86% | 95.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.63% | 93.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.79% | 83.00% |
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.
Euphorbia hyssopifolia |
PubChem | 101062246 |
LOTUS | LTS0271218 |
wikiData | Q105035069 |