Disciformycin B
| Internal ID | 3d575fdc-3df5-470b-9dd2-ce7af71c3b0a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC=C(C)C1CC=C(C(C(C(=O)C=CC(C(=O)O1)C)OC(=O)CC(C)C)OC2C(C(C(O2)CO)O)O)C |
| SMILES (Isomeric) | C/C=C(/C)\[C@H]1C/C=C(/[C@H]([C@@H](C(=O)/C=C/[C@@H](C(=O)O1)C)OC(=O)CC(C)C)O[C@@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)\C |
| InChI | InChI=1S/C27H40O10/c1-7-15(4)19-11-9-16(5)24(37-27-23(32)22(31)20(13-28)35-27)25(36-21(30)12-14(2)3)18(29)10-8-17(6)26(33)34-19/h7-10,14,17,19-20,22-25,27-28,31-32H,11-13H2,1-6H3/b10-8+,15-7-,16-9+/t17-,19+,20+,22+,23-,24+,25+,27+/m0/s1 |
| InChI Key | CYOPPYPXPLWQGX-VAQIFFTESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H40O10 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.76 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| SCHEMBL17433027 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8237 | 82.37% |
| Caco-2 | - | 0.7887 | 78.87% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7169 | 71.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8141 | 81.41% |
| OATP1B3 inhibitior | + | 0.9138 | 91.38% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8771 | 87.71% |
| P-glycoprotein inhibitior | + | 0.6883 | 68.83% |
| P-glycoprotein substrate | + | 0.5493 | 54.93% |
| CYP3A4 substrate | + | 0.6663 | 66.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9013 | 90.13% |
| CYP3A4 inhibition | - | 0.7918 | 79.18% |
| CYP2C9 inhibition | - | 0.7364 | 73.64% |
| CYP2C19 inhibition | - | 0.8412 | 84.12% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | - | 0.7482 | 74.82% |
| CYP2C8 inhibition | - | 0.7019 | 70.19% |
| CYP inhibitory promiscuity | - | 0.8596 | 85.96% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6277 | 62.77% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9505 | 95.05% |
| Skin irritation | - | 0.7445 | 74.45% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5821 | 58.21% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5518 | 55.18% |
| skin sensitisation | - | 0.8515 | 85.15% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4800 | 48.00% |
| Acute Oral Toxicity (c) | III | 0.5568 | 55.68% |
| Estrogen receptor binding | + | 0.7851 | 78.51% |
| Androgen receptor binding | + | 0.5801 | 58.01% |
| Thyroid receptor binding | - | 0.6008 | 60.08% |
| Glucocorticoid receptor binding | + | 0.6872 | 68.72% |
| Aromatase binding | - | 0.5330 | 53.30% |
| PPAR gamma | + | 0.5741 | 57.41% |
| Honey bee toxicity | - | 0.7386 | 73.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9043 | 90.43% |
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 | 96.48% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.33% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.59% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.14% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.03% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.66% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.32% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.74% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.44% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.05% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.03% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.38% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.19% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.20% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.14% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.76% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.64% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.39% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.47% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.47% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.12% | 94.00% |
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 | 101893737 |
| LOTUS | LTS0030890 |
| wikiData | Q77564452 |