Spiromastixone E
| Internal ID | 785ecd63-a0a6-4307-a426-4f72989e10da |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 8,10-dichloro-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | CCCC1=C2C(=CC(=C1)O)OC(=O)C3=C(C(=C(C(=C3O2)Cl)O)Cl)CCC |
| SMILES (Isomeric) | CCCC1=C2C(=CC(=C1)O)OC(=O)C3=C(C(=C(C(=C3O2)Cl)O)Cl)CCC |
| InChI | InChI=1S/C19H18Cl2O5/c1-3-5-9-7-10(22)8-12-17(9)26-18-13(19(24)25-12)11(6-4-2)14(20)16(23)15(18)21/h7-8,22-23H,3-6H2,1-2H3 |
| InChI Key | OJBIGTMRFCILFU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H18Cl2O5 |
| Molecular Weight | 397.20 g/mol |
| Exact Mass | 396.0531291 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 8,10-dichloro-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one |
| 8,10-dichloro-3,9-dihydroxy-1,7-dipropylbenzo(b)(1,4)benzodioxepin-6-one |
| RefChem:184898 |
| CHEMBL3234395 |
| CHEBI:202775 |
| BDBM50497014 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9244 | 92.44% |
| Caco-2 | + | 0.6829 | 68.29% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5986 | 59.86% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | - | 0.3518 | 35.18% |
| OATP1B3 inhibitior | + | 0.8140 | 81.40% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7295 | 72.95% |
| P-glycoprotein inhibitior | - | 0.7232 | 72.32% |
| P-glycoprotein substrate | - | 0.8596 | 85.96% |
| CYP3A4 substrate | + | 0.5585 | 55.85% |
| CYP2C9 substrate | - | 0.5660 | 56.60% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.8595 | 85.95% |
| CYP2C9 inhibition | + | 0.6769 | 67.69% |
| CYP2C19 inhibition | - | 0.6522 | 65.22% |
| CYP2D6 inhibition | - | 0.8050 | 80.50% |
| CYP1A2 inhibition | - | 0.6423 | 64.23% |
| CYP2C8 inhibition | + | 0.6709 | 67.09% |
| CYP inhibitory promiscuity | - | 0.5307 | 53.07% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8057 | 80.57% |
| Carcinogenicity (trinary) | Non-required | 0.4719 | 47.19% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | + | 0.5415 | 54.15% |
| Skin irritation | - | 0.6856 | 68.56% |
| Skin corrosion | - | 0.9034 | 90.34% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6607 | 66.07% |
| Micronuclear | - | 0.5593 | 55.93% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7935 | 79.35% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5831 | 58.31% |
| Acute Oral Toxicity (c) | II | 0.3837 | 38.37% |
| Estrogen receptor binding | + | 0.9227 | 92.27% |
| Androgen receptor binding | + | 0.6753 | 67.53% |
| Thyroid receptor binding | + | 0.6066 | 60.66% |
| Glucocorticoid receptor binding | + | 0.9299 | 92.99% |
| Aromatase binding | + | 0.7556 | 75.56% |
| PPAR gamma | + | 0.9370 | 93.70% |
| Honey bee toxicity | - | 0.9273 | 92.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 | 98.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.56% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.11% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.99% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.14% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.67% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.28% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.77% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.64% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.53% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.22% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.00% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 90670410 |
| LOTUS | LTS0178591 |
| wikiData | Q77373456 |