Dixiamycin B
| Internal ID | ffa91077-4fab-4e84-8e27-da581cadff39 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | (16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H48N2O6/c1-43-19-17-39(49)45(3,41(51)52)37(43)15-13-25-21-35-29(23-31(25)43)27-9-5-7-11-33(27)47(35)48-34-12-8-6-10-28(34)30-24-32-26(22-36(30)48)14-16-38-44(32,2)20-18-40(50)46(38,4)42(53)54/h5-12,21-24,37-40,49-50H,13-20H2,1-4H3,(H,51,52)(H,53,54)/t37-,38-,39+,40+,43-,44-,45+,46+/m1/s1 |
| InChI Key | CPQSJHUUXUXWOT-IPPPMHIGSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C46H48N2O6 |
| Molecular Weight | 724.90 g/mol |
| Exact Mass | 724.35123726 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 10.30 |
| Atomic LogP (AlogP) | 8.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| Dixiamycin B |
| CHEMBL4848698 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9526 | 95.26% |
| Caco-2 | - | 0.8411 | 84.11% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6447 | 64.47% |
| OATP2B1 inhibitior | + | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9334 | 93.34% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7358 | 73.58% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8017 | 80.17% |
| P-glycoprotein substrate | - | 0.5667 | 56.67% |
| CYP3A4 substrate | + | 0.6696 | 66.96% |
| CYP2C9 substrate | - | 0.6298 | 62.98% |
| CYP2D6 substrate | - | 0.8270 | 82.70% |
| CYP3A4 inhibition | - | 0.8376 | 83.76% |
| CYP2C9 inhibition | - | 0.7713 | 77.13% |
| CYP2C19 inhibition | - | 0.7807 | 78.07% |
| CYP2D6 inhibition | - | 0.9033 | 90.33% |
| CYP1A2 inhibition | - | 0.6813 | 68.13% |
| CYP2C8 inhibition | + | 0.5591 | 55.91% |
| CYP inhibitory promiscuity | - | 0.8629 | 86.29% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5319 | 53.19% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9084 | 90.84% |
| Skin irritation | - | 0.7676 | 76.76% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7641 | 76.41% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8513 | 85.13% |
| Acute Oral Toxicity (c) | III | 0.5907 | 59.07% |
| Estrogen receptor binding | + | 0.8043 | 80.43% |
| Androgen receptor binding | + | 0.7545 | 75.45% |
| Thyroid receptor binding | + | 0.6482 | 64.82% |
| Glucocorticoid receptor binding | + | 0.7750 | 77.50% |
| Aromatase binding | + | 0.6070 | 60.70% |
| PPAR gamma | + | 0.6767 | 67.67% |
| Honey bee toxicity | - | 0.9141 | 91.41% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.74% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.58% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 85.13% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.61% | 93.99% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.87% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.34% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.12% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.68% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.33% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70676035 |
| LOTUS | LTS0254469 |
| wikiData | Q75067521 |