Hamigeromycin B
| Internal ID | 8f7f0d22-0885-494d-8bee-d2c4a45c187c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Zearalenones |
| IUPAC Name | (1S,3E,13S,15S,18S)-9,18-dihydroxy-6,7-dimethoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraene-11,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O8/c1-10-7-11-8-14(22)18(23)15(28-11)6-4-5-12-17(20(24)27-10)13(21)9-16(25-2)19(12)26-3/h4-5,9-11,15,18,21,23H,6-8H2,1-3H3/b5-4+/t10-,11-,15-,18+/m0/s1 |
| InChI Key | GHIZAOIXYHDIGF-XIZWPGPASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O8 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (1S,3E,13S,15S,18S)-9,18-dihydroxy-6,7-dimethoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraene-11,17-dione |
| (1S,3E,13S,15S,18S)-9,18-dihydroxy-6,7-dimethoxy-13-methyl-12,19-dioxatricyclo(13.3.1.05,10)nonadeca-3,5(10),6,8-tetraene-11,17-dione |
| RefChem:145164 |
| CHEBI:205092 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9441 | 94.41% |
| Caco-2 | - | 0.5149 | 51.49% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6206 | 62.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.8319 | 83.19% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6266 | 62.66% |
| P-glycoprotein inhibitior | - | 0.6662 | 66.62% |
| P-glycoprotein substrate | - | 0.6824 | 68.24% |
| CYP3A4 substrate | + | 0.6464 | 64.64% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8513 | 85.13% |
| CYP3A4 inhibition | - | 0.8966 | 89.66% |
| CYP2C9 inhibition | - | 0.9078 | 90.78% |
| CYP2C19 inhibition | - | 0.8773 | 87.73% |
| CYP2D6 inhibition | - | 0.9185 | 91.85% |
| CYP1A2 inhibition | - | 0.6100 | 61.00% |
| CYP2C8 inhibition | + | 0.4807 | 48.07% |
| CYP inhibitory promiscuity | - | 0.8960 | 89.60% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5072 | 50.72% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9289 | 92.89% |
| Skin irritation | - | 0.7844 | 78.44% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4385 | 43.85% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6532 | 65.32% |
| skin sensitisation | - | 0.8168 | 81.68% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7214 | 72.14% |
| Acute Oral Toxicity (c) | III | 0.3566 | 35.66% |
| Estrogen receptor binding | + | 0.7484 | 74.84% |
| Androgen receptor binding | + | 0.5753 | 57.53% |
| Thyroid receptor binding | - | 0.5468 | 54.68% |
| Glucocorticoid receptor binding | + | 0.8700 | 87.00% |
| Aromatase binding | + | 0.6467 | 64.67% |
| PPAR gamma | + | 0.6734 | 67.34% |
| Honey bee toxicity | - | 0.7824 | 78.24% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5951 | 59.51% |
| Fish aquatic toxicity | + | 0.9702 | 97.02% |
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 | 98.33% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.56% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.57% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.37% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.28% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.89% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.87% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.49% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.19% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.18% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.00% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.79% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.91% | 82.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.81% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.39% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.90% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.15% | 97.21% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.61% | 93.40% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.96% | 82.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.24% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.10% | 99.15% |
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 | 25172821 |
| LOTUS | LTS0156928 |
| wikiData | Q77422039 |