[(1R,2R,4R,6S,8S,9S,10S,11S,12S,13R,16R,17R,19S,20R)-9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] (E)-2-methylbut-2-enoate
Internal ID | 61cc9806-db7d-4b9a-be18-6cc2a395c9bb |
Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
IUPAC Name | [(1R,2R,4R,6S,8S,9S,10S,11S,12S,13R,16R,17R,19S,20R)-9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] (E)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CC5OC6CC(C(C6(C4(C3O)C)O5)(C)OC(=O)C)C7=COC=C7)C)C)OC(=O)C |
SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]4C[C@@H]5O[C@H]6C[C@H]([C@]([C@@]6([C@@]4([C@@H]3O)C)O5)(C)OC(=O)C)C7=COC=C7)C)C)OC(=O)C |
InChI | InChI=1S/C35H46O11/c1-9-17(2)30(39)44-24-14-23(42-18(3)36)31(5)16-41-27-28(31)32(24,6)22-13-26-43-25-12-21(20-10-11-40-15-20)34(8,45-19(4)37)35(25,46-26)33(22,7)29(27)38/h9-11,15,21-29,38H,12-14,16H2,1-8H3/b17-9+/t21-,22+,23+,24-,25-,26+,27+,28-,29+,31+,32-,33-,34-,35+/m0/s1 |
InChI Key | AKWPIYLLGRJFDT-GIEHNOQHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H46O11 |
Molecular Weight | 642.70 g/mol |
Exact Mass | 642.30401228 g/mol |
Topological Polar Surface Area (TPSA) | 140.00 Ų |
XlogP | 3.60 |
There are no found synonyms. |
![2D Structure of [(1R,2R,4R,6S,8S,9S,10S,11S,12S,13R,16R,17R,19S,20R)-9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] (E)-2-methylbut-2-enoate 2D Structure of [(1R,2R,4R,6S,8S,9S,10S,11S,12S,13R,16R,17R,19S,20R)-9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/22b6cf80-881a-11ee-a8de-8164c83c665b.jpg)
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 | 96.98% | 90.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.80% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.22% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.60% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.12% | 97.09% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.65% | 97.28% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.27% | 91.19% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.00% | 91.07% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.98% | 96.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.58% | 94.73% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.07% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.14% | 94.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.10% | 99.23% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.79% | 95.56% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.94% | 100.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.07% | 91.24% |
CHEMBL5028 | O14672 | ADAM10 | 80.04% | 97.50% |
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.
Melia azedarach |
PubChem | 10817919 |
LOTUS | LTS0073422 |
wikiData | Q104913890 |