2,3,8,9-Tetrahydrocineromycin B
| Internal ID | a6a43baa-84aa-4652-8a65-d5e5591aa05c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (5S,6E,8R,9R,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradec-6-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H30O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h8,10,12-15,18,20H,5-7,9,11H2,1-4H3/b10-8+/t12-,13+,14+,15-,17+/m0/s1 |
| InChI Key | OKJSCVKMKIRSLR-LAFBQNCYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H30O4 |
| Molecular Weight | 298.40 g/mol |
| Exact Mass | 298.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9640 | 96.40% |
| Caco-2 | + | 0.7749 | 77.49% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6546 | 65.46% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8719 | 87.19% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | - | 0.7149 | 71.49% |
| P-glycoprotein inhibitior | - | 0.8817 | 88.17% |
| P-glycoprotein substrate | - | 0.8811 | 88.11% |
| CYP3A4 substrate | + | 0.5685 | 56.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | - | 0.7529 | 75.29% |
| CYP2C9 inhibition | - | 0.9229 | 92.29% |
| CYP2C19 inhibition | - | 0.9311 | 93.11% |
| CYP2D6 inhibition | - | 0.9599 | 95.99% |
| CYP1A2 inhibition | - | 0.6194 | 61.94% |
| CYP2C8 inhibition | - | 0.9407 | 94.07% |
| CYP inhibitory promiscuity | - | 0.9699 | 96.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.6240 | 62.40% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.9618 | 96.18% |
| Skin irritation | + | 0.5921 | 59.21% |
| Skin corrosion | - | 0.7792 | 77.92% |
| Ames mutagenesis | - | 0.7340 | 73.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5726 | 57.26% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6180 | 61.80% |
| skin sensitisation | - | 0.6501 | 65.01% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5919 | 59.19% |
| Acute Oral Toxicity (c) | III | 0.7082 | 70.82% |
| Estrogen receptor binding | + | 0.5400 | 54.00% |
| Androgen receptor binding | - | 0.7677 | 76.77% |
| Thyroid receptor binding | - | 0.5266 | 52.66% |
| Glucocorticoid receptor binding | + | 0.6631 | 66.31% |
| Aromatase binding | - | 0.6673 | 66.73% |
| PPAR gamma | - | 0.7249 | 72.49% |
| Honey bee toxicity | - | 0.9133 | 91.33% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7704 | 77.04% |
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 | 92.87% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.96% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.00% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.66% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.98% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.09% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.58% | 94.45% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.31% | 99.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.05% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10590209 |
| LOTUS | LTS0020593 |
| wikiData | Q77504486 |