2,3-Dihydrocineromycin B
| Internal ID | ec477620-a973-4ea8-915e-779bf2c82d75 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (5S,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one |
| SMILES (Canonical) | CC1CCC=C(C(C=CC(CCC(=O)OC1C)(C)O)O)C |
| SMILES (Isomeric) | C[C@H]1CC/C=C(/[C@H](/C=C/[C@@](CCC(=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/h7-8,10,12,14-15,18,20H,5-6,9,11H2,1-4H3/b10-8+,13-7+/t12-,14+,15-,17+/m0/s1 |
| InChI Key | YFBAYNVMPAOPKZ-VKBRLULNSA-N |
| Popularity | 1 reference 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 | 2.10 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9751 | 97.51% |
| Caco-2 | + | 0.8202 | 82.02% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6176 | 61.76% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | - | 0.4727 | 47.27% |
| P-glycoprotein inhibitior | - | 0.8970 | 89.70% |
| P-glycoprotein substrate | - | 0.8232 | 82.32% |
| CYP3A4 substrate | + | 0.6080 | 60.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | - | 0.7989 | 79.89% |
| CYP2C9 inhibition | - | 0.8962 | 89.62% |
| CYP2C19 inhibition | - | 0.8672 | 86.72% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.6322 | 63.22% |
| CYP2C8 inhibition | - | 0.8539 | 85.39% |
| CYP inhibitory promiscuity | - | 0.9347 | 93.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.5838 | 58.38% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9655 | 96.55% |
| Skin irritation | + | 0.5955 | 59.55% |
| Skin corrosion | - | 0.8625 | 86.25% |
| Ames mutagenesis | - | 0.6940 | 69.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5687 | 56.87% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6349 | 63.49% |
| skin sensitisation | - | 0.5855 | 58.55% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6409 | 64.09% |
| Acute Oral Toxicity (c) | III | 0.6498 | 64.98% |
| Estrogen receptor binding | - | 0.5675 | 56.75% |
| Androgen receptor binding | - | 0.7409 | 74.09% |
| Thyroid receptor binding | - | 0.5580 | 55.80% |
| Glucocorticoid receptor binding | + | 0.7178 | 71.78% |
| Aromatase binding | - | 0.7675 | 76.75% |
| PPAR gamma | - | 0.7576 | 75.76% |
| Honey bee toxicity | - | 0.8770 | 87.70% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8294 | 82.94% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.92% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.90% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.62% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.79% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.83% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.57% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.39% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.50% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.23% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.63% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.13% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.97% | 93.40% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.88% | 95.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.63% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.80% | 86.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.33% | 92.94% |
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 | 10803899 |
| LOTUS | LTS0269092 |
| wikiData | Q77378703 |