Hamigeromycin A
| Internal ID | ce6c37fd-1468-45a2-b38c-822394392048 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Zearalenones |
| IUPAC Name | (4S,9S,10S,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione |
| SMILES (Canonical) | CC1CCCC(=O)C(C(CC=CC2=C(C(=CC(=C2OC)OC)O)C(=O)O1)O)O |
| SMILES (Isomeric) | C[C@H]1CCCC(=O)[C@H]([C@H](C/C=C/C2=C(C(=CC(=C2OC)OC)O)C(=O)O1)O)O |
| InChI | InChI=1S/C20H26O8/c1-11-6-4-8-13(21)18(24)14(22)9-5-7-12-17(20(25)28-11)15(23)10-16(26-2)19(12)27-3/h5,7,10-11,14,18,22-24H,4,6,8-9H2,1-3H3/b7-5+/t11-,14-,18+/m0/s1 |
| InChI Key | INOAIAVUQLBIID-KGVJXOALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O8 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9394 | 93.94% |
| Caco-2 | - | 0.5260 | 52.60% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6221 | 62.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8837 | 88.37% |
| OATP1B3 inhibitior | + | 0.8658 | 86.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | + | 0.6691 | 66.91% |
| P-glycoprotein inhibitior | - | 0.7376 | 73.76% |
| P-glycoprotein substrate | - | 0.7708 | 77.08% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8473 | 84.73% |
| CYP3A4 inhibition | - | 0.7220 | 72.20% |
| CYP2C9 inhibition | - | 0.9258 | 92.58% |
| CYP2C19 inhibition | - | 0.8257 | 82.57% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | + | 0.7313 | 73.13% |
| CYP2C8 inhibition | - | 0.5854 | 58.54% |
| CYP inhibitory promiscuity | - | 0.9832 | 98.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.6702 | 67.02% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8841 | 88.41% |
| Skin irritation | - | 0.7123 | 71.23% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4578 | 45.78% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8260 | 82.60% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6598 | 65.98% |
| Acute Oral Toxicity (c) | II | 0.3577 | 35.77% |
| Estrogen receptor binding | + | 0.7910 | 79.10% |
| Androgen receptor binding | - | 0.5090 | 50.90% |
| Thyroid receptor binding | - | 0.6199 | 61.99% |
| Glucocorticoid receptor binding | + | 0.8534 | 85.34% |
| Aromatase binding | + | 0.6184 | 61.84% |
| PPAR gamma | + | 0.5703 | 57.03% |
| Honey bee toxicity | - | 0.8991 | 89.91% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.9767 | 97.67% |
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 | 97.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.74% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.16% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.79% | 98.95% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 92.27% | 82.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.36% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.69% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.29% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.26% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.03% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.23% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.80% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.64% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.16% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.05% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.74% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.03% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.80% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.51% | 90.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.83% | 94.03% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.75% | 80.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.04% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25172627 |
| LOTUS | LTS0045042 |
| wikiData | Q105116309 |