Anguinomycin B
| Internal ID | ee87465a-ee50-4a6e-865b-005c49ad81cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2E,10E,12E,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O6/c1-8-27(15-16-28-13-10-14-30(35)38-28)19-22(3)12-9-11-21(2)17-24(5)31(36)26(7)32(37)25(6)18-23(4)20-29(33)34/h9-11,14-17,19-20,22,24-26,28,32,37H,8,12-13,18H2,1-7H3,(H,33,34)/b11-9+,16-15+,21-17+,23-20+,27-19+ |
| InChI Key | QLEZOSIKJQCEQI-MVGWMUTRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H46O6 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| 111278-00-3 |
| (2E,10E,12E,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenoic acid |
| 2,10,12,16,18-Nonadecapentaenoic acid, 19-(3,6-dihydro-6-oxo-2H-pyran-2-yl)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9105 | 91.05% |
| Caco-2 | - | 0.7300 | 73.00% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7727 | 77.27% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8312 | 83.12% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9921 | 99.21% |
| P-glycoprotein inhibitior | + | 0.8374 | 83.74% |
| P-glycoprotein substrate | + | 0.5923 | 59.23% |
| CYP3A4 substrate | + | 0.6698 | 66.98% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.9058 | 90.58% |
| CYP3A4 inhibition | - | 0.6645 | 66.45% |
| CYP2C9 inhibition | - | 0.8139 | 81.39% |
| CYP2C19 inhibition | - | 0.6822 | 68.22% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.9333 | 93.33% |
| CYP2C8 inhibition | + | 0.5841 | 58.41% |
| CYP inhibitory promiscuity | - | 0.9040 | 90.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8447 | 84.47% |
| Carcinogenicity (trinary) | Non-required | 0.6028 | 60.28% |
| Eye corrosion | - | 0.9712 | 97.12% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | - | 0.6791 | 67.91% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8861 | 88.61% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5144 | 51.44% |
| skin sensitisation | - | 0.7629 | 76.29% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7340 | 73.40% |
| Acute Oral Toxicity (c) | III | 0.4892 | 48.92% |
| Estrogen receptor binding | + | 0.7298 | 72.98% |
| Androgen receptor binding | + | 0.6733 | 67.33% |
| Thyroid receptor binding | + | 0.5854 | 58.54% |
| Glucocorticoid receptor binding | + | 0.7106 | 71.06% |
| Aromatase binding | + | 0.5240 | 52.40% |
| PPAR gamma | + | 0.6719 | 67.19% |
| Honey bee toxicity | - | 0.8297 | 82.97% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9173 | 91.73% |
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 | 94.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.98% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.45% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.19% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.57% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.49% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.93% | 89.34% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.32% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.16% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.68% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.60% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.11% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.64% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.60% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.42% | 96.47% |
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 | 6444135 |
| LOTUS | LTS0013460 |
| wikiData | Q105223531 |