Asperversin E
| Internal ID | 3f6ed6d9-dc97-40b9-b0ad-2131e957d15f |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | [(1R,2R,3S,8S,9R,11R)-3-hydroxy-2,7,7,11,15-pentamethyl-5,17-dioxo-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-dien-9-yl] acetate |
| SMILES (Canonical) | CC1=CC2=C(CC3C(O2)(CC(C4C3(C(CC(=O)OC4(C)C)O)C)OC(=O)C)C)C(=O)O1 |
| SMILES (Isomeric) | CC1=CC2=C(C[C@H]3[C@](O2)(C[C@H]([C@@H]4[C@@]3([C@H](CC(=O)OC4(C)C)O)C)OC(=O)C)C)C(=O)O1 |
| InChI | InChI=1S/C23H30O8/c1-11-7-14-13(20(27)28-11)8-16-22(5,30-14)10-15(29-12(2)24)19-21(3,4)31-18(26)9-17(25)23(16,19)6/h7,15-17,19,25H,8-10H2,1-6H3/t15-,16+,17+,19+,22-,23+/m1/s1 |
| InChI Key | DCBOVTYJTWXJGH-WTCMJECPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H30O8 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | + | 0.5341 | 53.41% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6992 | 69.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.8616 | 86.16% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8227 | 82.27% |
| P-glycoprotein inhibitior | + | 0.5999 | 59.99% |
| P-glycoprotein substrate | - | 0.6273 | 62.73% |
| CYP3A4 substrate | + | 0.6894 | 68.94% |
| CYP2C9 substrate | + | 0.6211 | 62.11% |
| CYP2D6 substrate | - | 0.8556 | 85.56% |
| CYP3A4 inhibition | - | 0.6960 | 69.60% |
| CYP2C9 inhibition | - | 0.8047 | 80.47% |
| CYP2C19 inhibition | - | 0.8346 | 83.46% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.6812 | 68.12% |
| CYP2C8 inhibition | + | 0.5117 | 51.17% |
| CYP inhibitory promiscuity | - | 0.9706 | 97.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6619 | 66.19% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9010 | 90.10% |
| Skin irritation | - | 0.7108 | 71.08% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | - | 0.6964 | 69.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3593 | 35.93% |
| Micronuclear | - | 0.6541 | 65.41% |
| Hepatotoxicity | - | 0.6003 | 60.03% |
| skin sensitisation | - | 0.8686 | 86.86% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5637 | 56.37% |
| Acute Oral Toxicity (c) | III | 0.3742 | 37.42% |
| Estrogen receptor binding | + | 0.8340 | 83.40% |
| Androgen receptor binding | + | 0.6916 | 69.16% |
| Thyroid receptor binding | + | 0.5266 | 52.66% |
| Glucocorticoid receptor binding | + | 0.8157 | 81.57% |
| Aromatase binding | + | 0.7005 | 70.05% |
| PPAR gamma | + | 0.6829 | 68.29% |
| Honey bee toxicity | - | 0.7184 | 71.84% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 98.46% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.04% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.70% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.95% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.63% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.76% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.50% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.18% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.88% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.24% | 94.80% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.65% | 97.21% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.09% | 97.28% |
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.
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| There are no matching plants. |
| PubChem | 139590629 |
| LOTUS | LTS0261504 |
| wikiData | Q104975141 |