Obionin A
| Internal ID | 06ad0718-bb08-4f26-867f-6d7b4ec633a2 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 10-hydroxy-7-methoxy-3-(4-methylhexan-2-yl)-1H-benzo[g]isochromene-8,9-dione |
| SMILES (Canonical) | CCC(C)CC(C)C1=CC2=C(CO1)C(=C3C(=C2)C=C(C(=O)C3=O)OC)O |
| SMILES (Isomeric) | CCC(C)CC(C)C1=CC2=C(CO1)C(=C3C(=C2)C=C(C(=O)C3=O)OC)O |
| InChI | InChI=1S/C21H24O5/c1-5-11(2)6-12(3)16-8-13-7-14-9-17(25-4)20(23)21(24)18(14)19(22)15(13)10-26-16/h7-9,11-12,22H,5-6,10H2,1-4H3 |
| InChI Key | BRHYSVIYRNFZEB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24O5 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 125287-04-9 |
| 10-hydroxy-7-methoxy-3-(4-methylhexan-2-yl)-1H-benzo[g]isochromene-8,9-dione |
| DTXSID00925067 |
| 10-Hydroxy-7-methoxy-3-(4-methylhexan-2-yl)-1H-naphtho[2,3-c]pyran-8,9-dione |
| 1H-Naphtho(2,3-c)pyran-8,9-dione, 3-(1,3-dimethylpentyl)-10-hydroxy-7-methoxy- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.6334 | 63.34% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7390 | 73.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8433 | 84.33% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7789 | 77.89% |
| P-glycoprotein inhibitior | - | 0.5567 | 55.67% |
| P-glycoprotein substrate | - | 0.6196 | 61.96% |
| CYP3A4 substrate | + | 0.5338 | 53.38% |
| CYP2C9 substrate | - | 0.6176 | 61.76% |
| CYP2D6 substrate | - | 0.8258 | 82.58% |
| CYP3A4 inhibition | - | 0.8177 | 81.77% |
| CYP2C9 inhibition | - | 0.5561 | 55.61% |
| CYP2C19 inhibition | + | 0.6672 | 66.72% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | + | 0.8084 | 80.84% |
| CYP2C8 inhibition | - | 0.6263 | 62.63% |
| CYP inhibitory promiscuity | + | 0.5156 | 51.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9518 | 95.18% |
| Carcinogenicity (trinary) | Non-required | 0.7404 | 74.04% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8548 | 85.48% |
| Skin irritation | - | 0.7999 | 79.99% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5082 | 50.82% |
| Micronuclear | - | 0.6641 | 66.41% |
| Hepatotoxicity | + | 0.6587 | 65.87% |
| skin sensitisation | - | 0.7720 | 77.20% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7563 | 75.63% |
| Acute Oral Toxicity (c) | III | 0.5057 | 50.57% |
| Estrogen receptor binding | + | 0.8711 | 87.11% |
| Androgen receptor binding | + | 0.6842 | 68.42% |
| Thyroid receptor binding | + | 0.5688 | 56.88% |
| Glucocorticoid receptor binding | + | 0.8624 | 86.24% |
| Aromatase binding | + | 0.7595 | 75.95% |
| PPAR gamma | + | 0.8419 | 84.19% |
| Honey bee toxicity | - | 0.8810 | 88.10% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 99.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.09% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.47% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.99% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.08% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.53% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.88% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.80% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.61% | 96.77% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.42% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.08% | 92.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.57% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.91% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.01% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.80% | 96.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.66% | 93.40% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.35% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.00% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.91% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.54% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 180312 |
| LOTUS | LTS0178184 |
| wikiData | Q75053167 |