Roseobacticide C
| Internal ID | c9b002f4-23f8-46a6-9c3f-6d5961900f40 |
| Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
| IUPAC Name | 3-(1H-indol-3-yl)-7-methylsulfanylcyclohepta[b]furan-2-one |
| SMILES (Canonical) | CSC1=CC=CC2=C(C(=O)OC2=C1)C3=CNC4=CC=CC=C43 |
| SMILES (Isomeric) | CSC1=CC=CC2=C(C(=O)OC2=C1)C3=CNC4=CC=CC=C43 |
| InChI | InChI=1S/C18H13NO2S/c1-22-11-5-4-7-13-16(9-11)21-18(20)17(13)14-10-19-15-8-3-2-6-12(14)15/h2-10,19H,1H3 |
| InChI Key | VASZTHKPESRUTG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H13NO2S |
| Molecular Weight | 307.40 g/mol |
| Exact Mass | 307.06669983 g/mol |
| Topological Polar Surface Area (TPSA) | 67.40 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 3-(1H-indol-3-yl)-7-methylsulfanylcyclohepta(b)furan-2-one |
| 3-(1H-indol-3-yl)-7-methylsulfanylcyclohepta[b]furan-2-one |
| 3-(1H-indol-3-yl)-7-(Methylsulphanyl)-2H-cyclohepta(b)furan-2-one |
| 3-(1H-indol-3-yl)-7-(Methylsulphanyl)-2H-cyclohepta[b]furan-2-one |
| RefChem:179873 |
| SCHEMBL469550 |
| CHEBI:216923 |
| 3-(1H-indol-3-yl)-7-methylsulanylcyclohepta[b]uran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5934 | 59.34% |
| Blood Brain Barrier | + | 0.6129 | 61.29% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4504 | 45.04% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8389 | 83.89% |
| P-glycoprotein inhibitior | + | 0.6319 | 63.19% |
| P-glycoprotein substrate | - | 0.6100 | 61.00% |
| CYP3A4 substrate | + | 0.5847 | 58.47% |
| CYP2C9 substrate | - | 0.8267 | 82.67% |
| CYP2D6 substrate | - | 0.8264 | 82.64% |
| CYP3A4 inhibition | + | 0.5289 | 52.89% |
| CYP2C9 inhibition | + | 0.5202 | 52.02% |
| CYP2C19 inhibition | + | 0.6519 | 65.19% |
| CYP2D6 inhibition | - | 0.8338 | 83.38% |
| CYP1A2 inhibition | + | 0.8922 | 89.22% |
| CYP2C8 inhibition | + | 0.4924 | 49.24% |
| CYP inhibitory promiscuity | + | 0.5939 | 59.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5169 | 51.69% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.8809 | 88.09% |
| Skin irritation | - | 0.6872 | 68.72% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7333 | 73.33% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7964 | 79.64% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6014 | 60.14% |
| Acute Oral Toxicity (c) | III | 0.5880 | 58.80% |
| Estrogen receptor binding | + | 0.9220 | 92.20% |
| Androgen receptor binding | + | 0.8277 | 82.77% |
| Thyroid receptor binding | + | 0.7816 | 78.16% |
| Glucocorticoid receptor binding | + | 0.9040 | 90.40% |
| Aromatase binding | + | 0.9110 | 91.10% |
| PPAR gamma | + | 0.8514 | 85.14% |
| Honey bee toxicity | - | 0.8083 | 80.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8177 | 81.77% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.67% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 95.32% | 81.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.77% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.60% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.80% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.22% | 98.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.70% | 92.67% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.25% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.71% | 94.73% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.43% | 96.67% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.09% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.51% | 99.23% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.32% | 96.39% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.31% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.88% | 93.03% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.18% | 80.96% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.45% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 87112867 |
| LOTUS | LTS0244991 |
| wikiData | Q77499983 |