Arugosin B
| Internal ID | 686471ee-87d6-4e4b-a9c4-0173c5b1509f |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | 1,6,10-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one |
| SMILES (Canonical) | CC1=CC(=C2C(=C1OCC=C(C)C)C(OC3=C(C=CC(=C3C2=O)O)CC=C(C)C)O)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1OCC=C(C)C)C(OC3=C(C=CC(=C3C2=O)O)CC=C(C)C)O)O |
| InChI | InChI=1S/C25H28O6/c1-13(2)6-7-16-8-9-17(26)20-22(28)19-18(27)12-15(5)23(30-11-10-14(3)4)21(19)25(29)31-24(16)20/h6,8-10,12,25-27,29H,7,11H2,1-5H3 |
| InChI Key | WKCOWVOAMWLTDQ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H28O6 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEBI:68859 |
| CHEMBL523896 |
| Q27137216 |
| 1,6,10-trihydroxy-8-methyl-4-(3-methylbut-2-en-1-yl)-7-[(3-methylbut-2-en-1-yl)oxy]dibenzo[b,e]oxepin-11(6H)-one |
| 1,6,10-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.5252 | 52.52% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7899 | 78.99% |
| OATP2B1 inhibitior | - | 0.7211 | 72.11% |
| OATP1B1 inhibitior | + | 0.9054 | 90.54% |
| OATP1B3 inhibitior | + | 0.8037 | 80.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7510 | 75.10% |
| P-glycoprotein inhibitior | + | 0.6880 | 68.80% |
| P-glycoprotein substrate | - | 0.8000 | 80.00% |
| CYP3A4 substrate | + | 0.5836 | 58.36% |
| CYP2C9 substrate | - | 0.6112 | 61.12% |
| CYP2D6 substrate | - | 0.8034 | 80.34% |
| CYP3A4 inhibition | - | 0.8624 | 86.24% |
| CYP2C9 inhibition | + | 0.7750 | 77.50% |
| CYP2C19 inhibition | + | 0.8716 | 87.16% |
| CYP2D6 inhibition | - | 0.7005 | 70.05% |
| CYP1A2 inhibition | + | 0.9167 | 91.67% |
| CYP2C8 inhibition | + | 0.4736 | 47.36% |
| CYP inhibitory promiscuity | + | 0.8147 | 81.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6715 | 67.15% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.6623 | 66.23% |
| Skin irritation | - | 0.7823 | 78.23% |
| Skin corrosion | - | 0.9703 | 97.03% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6443 | 64.43% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5285 | 52.85% |
| skin sensitisation | - | 0.6921 | 69.21% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5226 | 52.26% |
| Acute Oral Toxicity (c) | III | 0.6126 | 61.26% |
| Estrogen receptor binding | + | 0.7983 | 79.83% |
| Androgen receptor binding | + | 0.6758 | 67.58% |
| Thyroid receptor binding | + | 0.5663 | 56.63% |
| Glucocorticoid receptor binding | + | 0.8610 | 86.10% |
| Aromatase binding | + | 0.5488 | 54.88% |
| PPAR gamma | + | 0.8295 | 82.95% |
| Honey bee toxicity | - | 0.8213 | 82.13% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.91% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.65% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.60% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.41% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.39% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.14% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.52% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.94% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.08% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.33% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.20% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.81% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.60% | 93.40% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.07% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.17% | 94.80% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.97% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.76% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.94% | 97.09% |
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 | 14034680 |
| LOTUS | LTS0050049 |
| wikiData | Q27137216 |