methyl (1S,2R,3S,4R,8S,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-4-hydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-9-carboxylate
Internal ID | 002fdb7c-9fda-44a3-be5b-93093178dfff |
Taxonomy | Organoheterocyclic compounds > Naphthofurans |
IUPAC Name | methyl (1S,2R,3S,4R,8S,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-4-hydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-9-carboxylate |
SMILES (Canonical) | CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4OC(=O)C)C(C=CC5=O)(C)O)C)C(=O)OC)C |
SMILES (Isomeric) | CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)O)C)C(=O)OC)C |
InChI | InChI=1S/C27H32O8/c1-13-16(15-8-10-33-12-15)11-17-19(13)27(5)22(24(30)32-6)26(4)18(29)7-9-25(3,31)21(26)20(23(27)35-17)34-14(2)28/h7-10,12,16-17,20-23,31H,11H2,1-6H3/t16-,17-,20-,21+,22-,23-,25-,26+,27+/m1/s1 |
InChI Key | WMLLQNMCBDBSNU-YWHYXYIKSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C27H32O8 |
Molecular Weight | 484.50 g/mol |
Exact Mass | 484.20971797 g/mol |
Topological Polar Surface Area (TPSA) | 112.00 Ų |
XlogP | 1.20 |
There are no found synonyms. |
![2D Structure of methyl (1S,2R,3S,4R,8S,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-4-hydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-9-carboxylate 2D Structure of methyl (1S,2R,3S,4R,8S,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-4-hydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2f4a6750-8576-11ee-a709-d59019932052.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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.63% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.86% | 81.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.66% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.15% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.54% | 94.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.86% | 97.09% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.11% | 87.67% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.96% | 95.56% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.81% | 90.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.72% | 89.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.61% | 90.17% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.15% | 91.19% |
CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.29% | 90.24% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.30% | 97.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.24% | 99.23% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.32% | 95.50% |
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.
Azadirachta indica |
PubChem | 54585273 |
LOTUS | LTS0161589 |
wikiData | Q105308658 |