11Beta-Methoxycurvularin
| Internal ID | 7a309b43-bdfc-4246-b2fd-58a2503011dc |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (5S,9R)-13,15-dihydroxy-9-methoxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione |
| SMILES (Canonical) | CC1CCCC(CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O)OC |
| SMILES (Isomeric) | C[C@H]1CCC[C@H](CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O)OC |
| InChI | InChI=1S/C17H22O6/c1-10-4-3-5-13(22-2)9-15(20)17-11(7-16(21)23-10)6-12(18)8-14(17)19/h6,8,10,13,18-19H,3-5,7,9H2,1-2H3/t10-,13+/m0/s1 |
| InChI Key | LBVPDFGFLMFDPI-GXFFZTMASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H22O6 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 11-beta-methoxycurvularin |
| (11beta)-11-Methoxycurvularin |
| CHEMBL1643633 |
| DTXSID101037178 |
| 134933-23-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9126 | 91.26% |
| Caco-2 | + | 0.8562 | 85.62% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7407 | 74.07% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8884 | 88.84% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7826 | 78.26% |
| P-glycoprotein inhibitior | - | 0.7959 | 79.59% |
| P-glycoprotein substrate | - | 0.8040 | 80.40% |
| CYP3A4 substrate | + | 0.5669 | 56.69% |
| CYP2C9 substrate | + | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | + | 0.6423 | 64.23% |
| CYP2C9 inhibition | - | 0.8444 | 84.44% |
| CYP2C19 inhibition | - | 0.7758 | 77.58% |
| CYP2D6 inhibition | - | 0.8695 | 86.95% |
| CYP1A2 inhibition | + | 0.7246 | 72.46% |
| CYP2C8 inhibition | - | 0.6114 | 61.14% |
| CYP inhibitory promiscuity | - | 0.9145 | 91.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8711 | 87.11% |
| Carcinogenicity (trinary) | Non-required | 0.7759 | 77.59% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | - | 0.6503 | 65.03% |
| Skin irritation | - | 0.7597 | 75.97% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6745 | 67.45% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6680 | 66.80% |
| skin sensitisation | - | 0.8695 | 86.95% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7974 | 79.74% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4553 | 45.53% |
| Acute Oral Toxicity (c) | III | 0.4018 | 40.18% |
| Estrogen receptor binding | + | 0.7598 | 75.98% |
| Androgen receptor binding | + | 0.6680 | 66.80% |
| Thyroid receptor binding | - | 0.6764 | 67.64% |
| Glucocorticoid receptor binding | + | 0.7371 | 73.71% |
| Aromatase binding | - | 0.5244 | 52.44% |
| PPAR gamma | + | 0.7831 | 78.31% |
| Honey bee toxicity | - | 0.8494 | 84.94% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9694 | 96.94% |
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 | 99.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.42% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.30% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.05% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.74% | 94.45% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.32% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.02% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.43% | 96.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.89% | 96.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.01% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.42% | 90.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.97% | 97.05% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.93% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.26% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.52% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.34% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.71% | 96.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.24% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.19% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.18% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.08% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.83% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.13% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14829839 |
| LOTUS | LTS0174009 |
| wikiData | Q77509239 |