(+)-applanatumol Y
| Internal ID | e7877839-c2c7-4d2a-a002-592090d08a79 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | methyl (1R,3aR,9aS)-7-hydroxy-9-oxo-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]chromene-1-carboxylate |
| SMILES (Canonical) | COC(=O)C1CCC2C1C(=O)C3=C(O2)C=CC(=C3)O |
| SMILES (Isomeric) | COC(=O)[C@@H]1CC[C@@H]2[C@H]1C(=O)C3=C(O2)C=CC(=C3)O |
| InChI | InChI=1S/C14H14O5/c1-18-14(17)8-3-5-11-12(8)13(16)9-6-7(15)2-4-10(9)19-11/h2,4,6,8,11-12,15H,3,5H2,1H3/t8-,11-,12+/m1/s1 |
| InChI Key | DNYQAKIYBSPDIF-FXAINCCUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H14O5 |
| Molecular Weight | 262.26 g/mol |
| Exact Mass | 262.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9731 | 97.31% |
| Caco-2 | + | 0.7623 | 76.23% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7771 | 77.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8864 | 88.64% |
| OATP1B3 inhibitior | + | 0.9818 | 98.18% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9267 | 92.67% |
| P-glycoprotein inhibitior | - | 0.8680 | 86.80% |
| P-glycoprotein substrate | - | 0.6475 | 64.75% |
| CYP3A4 substrate | + | 0.5756 | 57.56% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.7713 | 77.13% |
| CYP3A4 inhibition | - | 0.8270 | 82.70% |
| CYP2C9 inhibition | - | 0.5352 | 53.52% |
| CYP2C19 inhibition | - | 0.6388 | 63.88% |
| CYP2D6 inhibition | - | 0.8874 | 88.74% |
| CYP1A2 inhibition | + | 0.8793 | 87.93% |
| CYP2C8 inhibition | - | 0.6891 | 68.91% |
| CYP inhibitory promiscuity | - | 0.8444 | 84.44% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5519 | 55.19% |
| Eye corrosion | - | 0.9565 | 95.65% |
| Eye irritation | + | 0.5458 | 54.58% |
| Skin irritation | - | 0.7148 | 71.48% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5303 | 53.03% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5947 | 59.47% |
| skin sensitisation | - | 0.8977 | 89.77% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.8114 | 81.14% |
| Acute Oral Toxicity (c) | I | 0.3497 | 34.97% |
| Estrogen receptor binding | + | 0.8909 | 89.09% |
| Androgen receptor binding | + | 0.7961 | 79.61% |
| Thyroid receptor binding | - | 0.5560 | 55.60% |
| Glucocorticoid receptor binding | + | 0.5622 | 56.22% |
| Aromatase binding | - | 0.5670 | 56.70% |
| PPAR gamma | + | 0.5872 | 58.72% |
| Honey bee toxicity | - | 0.8827 | 88.27% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4081 | 40.81% |
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 | 96.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.25% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.77% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.82% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.62% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.51% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.19% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.94% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.72% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.71% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.25% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.09% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.44% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.49% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.23% | 91.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.06% | 90.71% |
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 | 139584406 |
| LOTUS | LTS0034951 |
| wikiData | Q77368444 |