5,6-Dihydrocineromycin B
| Internal ID | fc8dd968-8bb3-4e03-886c-ac52a79d9d2f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5R,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one |
| SMILES (Canonical) | CC1CCC=C(C(CCC(C=CC(=O)OC1C)(C)O)O)C |
| SMILES (Isomeric) | C[C@H]1CC/C=C(/[C@H](CC[C@@](/C=C/C(=O)O[C@@H]1C)(C)O)O)\C |
| InChI | InChI=1S/C17H28O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7,9,11-12,14-15,18,20H,5-6,8,10H2,1-4H3/b11-9+,13-7+/t12-,14+,15-,17+/m0/s1 |
| InChI Key | IDGNDQYOCKRQMV-WMZCOYIESA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H28O4 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| DTXSID101037180 |
| 247068-25-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | + | 0.7964 | 79.64% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6646 | 66.46% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9237 | 92.37% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | + | 0.6467 | 64.67% |
| P-glycoprotein inhibitior | - | 0.8916 | 89.16% |
| P-glycoprotein substrate | - | 0.8310 | 83.10% |
| CYP3A4 substrate | + | 0.5750 | 57.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8887 | 88.87% |
| CYP3A4 inhibition | - | 0.8286 | 82.86% |
| CYP2C9 inhibition | - | 0.9037 | 90.37% |
| CYP2C19 inhibition | - | 0.8602 | 86.02% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.6482 | 64.82% |
| CYP2C8 inhibition | - | 0.8018 | 80.18% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6237 | 62.37% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9807 | 98.07% |
| Skin irritation | + | 0.5802 | 58.02% |
| Skin corrosion | - | 0.9207 | 92.07% |
| Ames mutagenesis | - | 0.6840 | 68.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4512 | 45.12% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5974 | 59.74% |
| skin sensitisation | - | 0.5994 | 59.94% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6528 | 65.28% |
| Acute Oral Toxicity (c) | III | 0.6046 | 60.46% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.7943 | 79.43% |
| Thyroid receptor binding | - | 0.5400 | 54.00% |
| Glucocorticoid receptor binding | + | 0.6054 | 60.54% |
| Aromatase binding | - | 0.6401 | 64.01% |
| PPAR gamma | - | 0.6167 | 61.67% |
| Honey bee toxicity | - | 0.9215 | 92.15% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9070 | 90.70% |
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 | 91.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.43% | 100.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.15% | 91.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.81% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.59% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.55% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.30% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.23% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.26% | 96.43% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.06% | 93.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.90% | 96.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.58% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.93% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10709065 |
| LOTUS | LTS0200916 |
| wikiData | Q77489586 |