Spiromastixone K
| Internal ID | d74d0a94-184d-4698-979d-403b6ac62224 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3,8,10-trichloro-9-hydroxy-2-methoxy-4,7-dipropylbenzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | CCCC1=C2C(=C(C(=C1Cl)O)Cl)OC3=CC(=C(C(=C3OC2=O)CCC)Cl)OC |
| SMILES (Isomeric) | CCCC1=C2C(=C(C(=C1Cl)O)Cl)OC3=CC(=C(C(=C3OC2=O)CCC)Cl)OC |
| InChI | InChI=1S/C20H19Cl3O5/c1-4-6-9-13-19(16(23)17(24)15(9)22)27-12-8-11(26-3)14(21)10(7-5-2)18(12)28-20(13)25/h8,24H,4-7H2,1-3H3 |
| InChI Key | ASDHEWQRTCBVKJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H19Cl3O5 |
| Molecular Weight | 445.70 g/mol |
| Exact Mass | 444.029807 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 3,8,10-trichloro-9-hydroxy-2-methoxy-4,7-dipropylbenzo[b][1,4]benzodioxepin-6-one |
| 3,8,10-trichloro-9-hydroxy-2-methoxy-4,7-dipropylbenzo(b)(1,4)benzodioxepin-6-one |
| RefChem:184904 |
| CHEMBL3234401 |
| CHEBI:198348 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9596 | 95.96% |
| Caco-2 | + | 0.6707 | 67.07% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5252 | 52.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3229 | 32.29% |
| OATP1B3 inhibitior | - | 0.2613 | 26.13% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8589 | 85.89% |
| P-glycoprotein inhibitior | - | 0.7170 | 71.70% |
| P-glycoprotein substrate | - | 0.8055 | 80.55% |
| CYP3A4 substrate | + | 0.6005 | 60.05% |
| CYP2C9 substrate | + | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.8290 | 82.90% |
| CYP3A4 inhibition | - | 0.8259 | 82.59% |
| CYP2C9 inhibition | + | 0.5657 | 56.57% |
| CYP2C19 inhibition | - | 0.7791 | 77.91% |
| CYP2D6 inhibition | - | 0.8681 | 86.81% |
| CYP1A2 inhibition | - | 0.7917 | 79.17% |
| CYP2C8 inhibition | + | 0.7909 | 79.09% |
| CYP inhibitory promiscuity | - | 0.5605 | 56.05% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7757 | 77.57% |
| Carcinogenicity (trinary) | Danger | 0.4366 | 43.66% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.6835 | 68.35% |
| Skin irritation | - | 0.7508 | 75.08% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5213 | 52.13% |
| Micronuclear | - | 0.5952 | 59.52% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8530 | 85.30% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4808 | 48.08% |
| Acute Oral Toxicity (c) | II | 0.4106 | 41.06% |
| Estrogen receptor binding | + | 0.8871 | 88.71% |
| Androgen receptor binding | + | 0.6223 | 62.23% |
| Thyroid receptor binding | + | 0.6760 | 67.60% |
| Glucocorticoid receptor binding | + | 0.8906 | 89.06% |
| Aromatase binding | + | 0.6704 | 67.04% |
| PPAR gamma | + | 0.8600 | 86.00% |
| Honey bee toxicity | - | 0.8880 | 88.80% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 | 98.67% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.87% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.37% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.47% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.73% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.95% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.39% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.10% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.32% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.23% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.13% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 90670415 |
| LOTUS | LTS0048915 |
| wikiData | Q75059482 |