Phomactin T
| Internal ID | f90506da-340c-4d37-9252-cfe3a151eda2 |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | (1R,2S,5R,7S,12R,13S)-2-hydroxy-1,5,12,13-tetramethyl-6,16-dioxatetracyclo[11.3.2.05,7.09,14]octadec-9(14)-ene-8,10,15-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O6/c1-10-9-11(21)13-14-17(24)26-19(3,8-7-18(10,14)2)12(22)5-6-20(4)16(25-20)15(13)23/h10,12,16,22H,5-9H2,1-4H3/t10-,12+,16-,18+,19-,20-/m1/s1 |
| InChI Key | QFMWMKVLBLQRMM-LOSOKABQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1R,2S,5R,7S,12R,13S)-2-hydroxy-1,5,12,13-tetramethyl-6,16-dioxatetracyclo[11.3.2.05,7.09,14]octadec-9(14)-ene-8,10,15-trione |
| (1R,2S,5R,7S,12R,13S)-2-hydroxy-1,5,12,13-tetramethyl-6,16-dioxatetracyclo(11.3.2.05,7.09,14)octadec-9(14)-ene-8,10,15-trione |
| RefChem:173238 |
| CHEBI:218639 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | + | 0.6499 | 64.99% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7231 | 72.31% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.8983 | 89.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5342 | 53.42% |
| BSEP inhibitior | - | 0.6808 | 68.08% |
| P-glycoprotein inhibitior | - | 0.7290 | 72.90% |
| P-glycoprotein substrate | - | 0.6916 | 69.16% |
| CYP3A4 substrate | + | 0.6266 | 62.66% |
| CYP2C9 substrate | - | 0.7924 | 79.24% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.6826 | 68.26% |
| CYP2C9 inhibition | - | 0.7989 | 79.89% |
| CYP2C19 inhibition | - | 0.8067 | 80.67% |
| CYP2D6 inhibition | - | 0.9504 | 95.04% |
| CYP1A2 inhibition | - | 0.6362 | 63.62% |
| CYP2C8 inhibition | - | 0.7517 | 75.17% |
| CYP inhibitory promiscuity | - | 0.9852 | 98.52% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5385 | 53.85% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8883 | 88.83% |
| Skin irritation | + | 0.5480 | 54.80% |
| Skin corrosion | - | 0.9075 | 90.75% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5982 | 59.82% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6217 | 62.17% |
| skin sensitisation | - | 0.7917 | 79.17% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5385 | 53.85% |
| Acute Oral Toxicity (c) | III | 0.4675 | 46.75% |
| Estrogen receptor binding | + | 0.7538 | 75.38% |
| Androgen receptor binding | + | 0.6176 | 61.76% |
| Thyroid receptor binding | + | 0.6846 | 68.46% |
| Glucocorticoid receptor binding | + | 0.7057 | 70.57% |
| Aromatase binding | - | 0.5176 | 51.76% |
| PPAR gamma | + | 0.5781 | 57.81% |
| Honey bee toxicity | - | 0.8379 | 83.79% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9762 | 97.62% |
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 | 97.30% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.00% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.83% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.23% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.57% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.84% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.38% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.20% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.08% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.91% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.52% | 95.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.05% | 85.14% |
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 | 133083309 |
| LOTUS | LTS0166451 |
| wikiData | Q105219660 |