Roseobacticide J
| Internal ID | ba903d4d-007f-4fda-b122-733c120c29ce |
| Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
| IUPAC Name | 7-[(2-oxo-3-phenylcyclohepta[b]furan-7-yl)disulfanyl]-3-phenylcyclohepta[b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H18O4S2/c31-29-27(19-9-3-1-4-10-19)23-15-7-13-21(17-25(23)33-29)35-36-22-14-8-16-24-26(18-22)34-30(32)28(24)20-11-5-2-6-12-20/h1-18H |
| InChI Key | QPDUQZVQQWTIIA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H18O4S2 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.06465140 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 7.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| SCHEMBL469726 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | - | 0.7824 | 78.24% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5510 | 55.10% |
| OATP2B1 inhibitior | - | 0.7224 | 72.24% |
| OATP1B1 inhibitior | + | 0.9467 | 94.67% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9430 | 94.30% |
| P-glycoprotein inhibitior | + | 0.7070 | 70.70% |
| P-glycoprotein substrate | - | 0.8942 | 89.42% |
| CYP3A4 substrate | - | 0.5914 | 59.14% |
| CYP2C9 substrate | - | 0.8331 | 83.31% |
| CYP2D6 substrate | - | 0.8451 | 84.51% |
| CYP3A4 inhibition | + | 0.8786 | 87.86% |
| CYP2C9 inhibition | + | 0.7952 | 79.52% |
| CYP2C19 inhibition | + | 0.6499 | 64.99% |
| CYP2D6 inhibition | - | 0.8185 | 81.85% |
| CYP1A2 inhibition | + | 0.7529 | 75.29% |
| CYP2C8 inhibition | + | 0.4654 | 46.54% |
| CYP inhibitory promiscuity | + | 0.7198 | 71.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8149 | 81.49% |
| Carcinogenicity (trinary) | Non-required | 0.5260 | 52.60% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.5110 | 51.10% |
| Skin irritation | - | 0.6512 | 65.12% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8907 | 89.07% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7963 | 79.63% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5761 | 57.61% |
| Acute Oral Toxicity (c) | III | 0.4941 | 49.41% |
| Estrogen receptor binding | + | 0.8472 | 84.72% |
| Androgen receptor binding | + | 0.9279 | 92.79% |
| Thyroid receptor binding | + | 0.5301 | 53.01% |
| Glucocorticoid receptor binding | + | 0.8260 | 82.60% |
| Aromatase binding | + | 0.7156 | 71.56% |
| PPAR gamma | + | 0.8722 | 87.22% |
| Honey bee toxicity | - | 0.8206 | 82.06% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.69% | 98.95% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 96.22% | 95.72% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.82% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.50% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.71% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.76% | 81.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.38% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.86% | 99.23% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.69% | 88.84% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.35% | 83.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.19% | 95.50% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.83% | 94.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.81% | 89.00% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 81.70% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.20% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.01% | 99.15% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.73% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.71% | 94.73% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.47% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.32% | 93.31% |
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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| PubChem | 87112912 |
| LOTUS | LTS0121947 |
| wikiData | Q75064654 |