[(1R,2S,4R,5S,7S,8S,10R,13S)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadec-11-enyl] (E)-3-phenylprop-2-enoate
Internal ID | 272a5f66-ee09-447d-8605-07cb7f4350ef |
Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
IUPAC Name | [(1R,2S,4R,5S,7S,8S,10R,13S)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadec-11-enyl] (E)-3-phenylprop-2-enoate |
SMILES (Canonical) | CC1=C2C(C(=O)C3(CC(CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3O)OC(=O)C=CC4=CC=CC=C4)C)O |
SMILES (Isomeric) | CC1=C2[C@H](C(=O)[C@]3(C[C@H](C[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)[C@H](C[C@@H]3O)OC(=O)/C=C/C4=CC=CC=C4)C)O |
InChI | InChI=1S/C33H42O9/c1-18-24(40-19(2)34)15-23-26(41-20(3)35)14-22-17-33(6,31(39)30(38)29(18)32(23,4)5)27(36)16-25(22)42-28(37)13-12-21-10-8-7-9-11-21/h7-13,22-27,30,36,38H,14-17H2,1-6H3/b13-12+/t22-,23-,24-,25-,26-,27-,30+,33-/m0/s1 |
InChI Key | UPWPZXQNFGMDHD-VABNOWBQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H42O9 |
Molecular Weight | 582.70 g/mol |
Exact Mass | 582.28288291 g/mol |
Topological Polar Surface Area (TPSA) | 136.00 Ų |
XlogP | 3.50 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.01% | 86.33% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.86% | 94.62% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.30% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.23% | 95.56% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.07% | 90.17% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.95% | 94.08% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.22% | 95.50% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.19% | 94.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.54% | 89.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.04% | 96.09% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.56% | 93.00% |
CHEMBL2581 | P07339 | Cathepsin D | 88.35% | 98.95% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.65% | 96.00% |
CHEMBL5028 | O14672 | ADAM10 | 86.31% | 97.50% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 85.80% | 91.49% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.79% | 99.23% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.65% | 83.82% |
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.
Taxus cuspidata |
PubChem | 163106198 |
LOTUS | LTS0046222 |
wikiData | Q105277033 |