7-O-(alpha-glucosyl)-cineromycin B
| Internal ID | 5cadd1ca-d7ae-4bbe-9a05-22193c7a4483 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one |
| SMILES (Canonical) | CC1CCC=C(C(C=CC(C=CC(=O)OC1C)(C)O)OC2C(C(C(C(O2)CO)O)O)O)C |
| SMILES (Isomeric) | C[C@H]1CC/C=C(/[C@H](/C=C/[C@@](/C=C/C(=O)O[C@@H]1C)(C)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)\C |
| InChI | InChI=1S/C23H36O9/c1-13-6-5-7-14(2)16(8-10-23(4,29)11-9-18(25)30-15(13)3)31-22-21(28)20(27)19(26)17(12-24)32-22/h7-11,13,15-17,19-22,24,26-29H,5-6,12H2,1-4H3/b10-8+,11-9+,14-7+/t13-,15+,16-,17+,19+,20-,21+,22-,23+/m0/s1 |
| InChI Key | HFUKSHWNUBWWHB-UGERLSFTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O9 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.34 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5872 | 58.72% |
| Caco-2 | - | 0.7879 | 78.79% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8236 | 82.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8732 | 87.32% |
| OATP1B3 inhibitior | + | 0.8345 | 83.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7526 | 75.26% |
| BSEP inhibitior | - | 0.7773 | 77.73% |
| P-glycoprotein inhibitior | - | 0.6913 | 69.13% |
| P-glycoprotein substrate | - | 0.7755 | 77.55% |
| CYP3A4 substrate | + | 0.6562 | 65.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8960 | 89.60% |
| CYP3A4 inhibition | - | 0.9320 | 93.20% |
| CYP2C9 inhibition | - | 0.8428 | 84.28% |
| CYP2C19 inhibition | - | 0.8874 | 88.74% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | - | 0.7989 | 79.89% |
| CYP2C8 inhibition | - | 0.5966 | 59.66% |
| CYP inhibitory promiscuity | - | 0.8896 | 88.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6678 | 66.78% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9704 | 97.04% |
| Skin irritation | - | 0.6500 | 65.00% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | - | 0.6424 | 64.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3967 | 39.67% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6433 | 64.33% |
| skin sensitisation | - | 0.8642 | 86.42% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6652 | 66.52% |
| Acute Oral Toxicity (c) | III | 0.6665 | 66.65% |
| Estrogen receptor binding | + | 0.7115 | 71.15% |
| Androgen receptor binding | - | 0.5255 | 52.55% |
| Thyroid receptor binding | - | 0.5830 | 58.30% |
| Glucocorticoid receptor binding | + | 0.5680 | 56.80% |
| Aromatase binding | - | 0.5344 | 53.44% |
| PPAR gamma | - | 0.5078 | 50.78% |
| Honey bee toxicity | - | 0.8246 | 82.46% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.6728 | 67.28% |
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 | 96.83% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.67% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.49% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.45% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.57% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.47% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.10% | 96.21% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.86% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.58% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.53% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.46% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.22% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.50% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.04% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.58% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.88% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.84% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.55% | 94.80% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.33% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10671494 |
| LOTUS | LTS0203900 |
| wikiData | Q77386136 |