Roseobacticide F
| Internal ID | 25908e2e-9785-4754-937b-a4930ec2df92 |
| Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
| IUPAC Name | 3-(1H-indol-3-yl)-7-(methyldisulfanyl)cyclohepta[b]furan-2-one |
| SMILES (Canonical) | CSSC1=CC=CC2=C(C(=O)OC2=C1)C3=CNC4=CC=CC=C43 |
| SMILES (Isomeric) | CSSC1=CC=CC2=C(C(=O)OC2=C1)C3=CNC4=CC=CC=C43 |
| InChI | InChI=1S/C18H13NO2S2/c1-22-23-11-5-4-7-13-16(9-11)21-18(20)17(13)14-10-19-15-8-3-2-6-12(14)15/h2-10,19H,1H3 |
| InChI Key | YLMNAOIEKSBZBJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H13NO2S2 |
| Molecular Weight | 339.40 g/mol |
| Exact Mass | 339.03877100 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 5.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| SCHEMBL469717 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6141 | 61.41% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4165 | 41.65% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8721 | 87.21% |
| P-glycoprotein inhibitior | + | 0.6549 | 65.49% |
| P-glycoprotein substrate | - | 0.5902 | 59.02% |
| CYP3A4 substrate | + | 0.5992 | 59.92% |
| CYP2C9 substrate | - | 0.8267 | 82.67% |
| CYP2D6 substrate | - | 0.8396 | 83.96% |
| CYP3A4 inhibition | + | 0.6621 | 66.21% |
| CYP2C9 inhibition | + | 0.5555 | 55.55% |
| CYP2C19 inhibition | + | 0.6487 | 64.87% |
| CYP2D6 inhibition | - | 0.8226 | 82.26% |
| CYP1A2 inhibition | + | 0.8564 | 85.64% |
| CYP2C8 inhibition | + | 0.5226 | 52.26% |
| CYP inhibitory promiscuity | + | 0.6964 | 69.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5668 | 56.68% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.8726 | 87.26% |
| Skin irritation | - | 0.6993 | 69.93% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7040 | 70.40% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7815 | 78.15% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5757 | 57.57% |
| Acute Oral Toxicity (c) | III | 0.5621 | 56.21% |
| Estrogen receptor binding | + | 0.9160 | 91.60% |
| Androgen receptor binding | + | 0.8213 | 82.13% |
| Thyroid receptor binding | + | 0.7446 | 74.46% |
| Glucocorticoid receptor binding | + | 0.9411 | 94.11% |
| Aromatase binding | + | 0.9004 | 90.04% |
| PPAR gamma | + | 0.9266 | 92.66% |
| Honey bee toxicity | - | 0.8349 | 83.49% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8984 | 89.84% |
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 | 97.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.18% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 94.19% | 81.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.00% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.35% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.82% | 93.31% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.22% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.92% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.54% | 94.73% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.46% | 92.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.06% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.99% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.86% | 86.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.85% | 83.10% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.46% | 96.39% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.92% | 93.03% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.91% | 80.96% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.89% | 98.21% |
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 | 87112910 |
| LOTUS | LTS0005750 |
| wikiData | Q77560522 |