(2S,3S,3aR,4R,5R,6S,6aS,7R,8S,9S,10R,10aR,10bS)-3,4,6,7,9-Pentakis(acetyloxy)-10a-hydroxy-2,5,10-trimethyl-8-(prop-1-en-2-yl)dodecahydro-1H-3a,5-epoxybenzo[e]azulen-8-yl benzoate
| Internal ID | 15dc9cf8-f08f-4896-a8a2-2f39468b06d7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate |
| SMILES (Canonical) | CC1CC2C3(C(C(C(C(C3C(C4(C(C2(C1OC(=O)C)O4)OC(=O)C)C)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C5=CC=CC=C5)OC(=O)C)C)O |
| SMILES (Isomeric) | C[C@H]1C[C@H]2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H]([C@@]4([C@H]([C@@]2([C@H]1OC(=O)C)O4)OC(=O)C)C)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C5=CC=CC=C5)OC(=O)C)C)O |
| InChI | InChI=1S/C37H46O14/c1-17(2)36(50-32(43)25-14-12-11-13-15-25)29(46-21(6)39)19(4)35(44)26-16-18(3)28(45-20(5)38)37(26)33(49-24(9)42)34(10,51-37)30(47-22(7)40)27(35)31(36)48-23(8)41/h11-15,18-19,26-31,33,44H,1,16H2,2-10H3/t18-,19+,26-,27-,28-,29-,30-,31+,33+,34+,35-,36-,37+/m0/s1 |
| InChI Key | LBHUCMJWTBGOHY-WWWIWWQGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H46O14 |
| Molecular Weight | 714.80 g/mol |
| Exact Mass | 714.28875614 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | 3.40 |
| 1254956-09-6 |
| (pentaacetoxy-hydroxy-isopropenyl-trimethyl-[?]yl) benzoate |
| orb1681106 |
| AKOS040762806 |
| (2S,3S,3aR,4R,5R,6S,6aS,7R,8S,9S,10R,10aR,10bS)-3,4,6,7,9-Pentakis(acetyloxy)-10a-hydroxy-2,5,10-trimethyl-8-(prop-1-en-2-yl)dodecahydro-1H-3a,5-epoxybenzo[e]azulen-8-yl benzoate |
![2D Structure of (2S,3S,3aR,4R,5R,6S,6aS,7R,8S,9S,10R,10aR,10bS)-3,4,6,7,9-Pentakis(acetyloxy)-10a-hydroxy-2,5,10-trimethyl-8-(prop-1-en-2-yl)dodecahydro-1H-3a,5-epoxybenzo[e]azulen-8-yl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/41367180-8712-11ee-b8e3-41bb5405a552.jpg "2D Structure of (2S,3S,3aR,4R,5R,6S,6aS,7R,8S,9S,10R,10aR,10bS)-3,4,6,7,9-Pentakis(acetyloxy)-10a-hydroxy-2,5,10-trimethyl-8-(prop-1-en-2-yl)dodecahydro-1H-3a,5-epoxybenzo[e]azulen-8-yl benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.61% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.63% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.63% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.38% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.29% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.41% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.05% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.48% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 87.11% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.27% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.57% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.31% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.15% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.40% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.20% | 97.25% |
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.
| Trigonostemon viridissimus var. elegantissimus |
| PubChem | 46854800 |
| LOTUS | LTS0026881 |
| wikiData | Q105149284 |