Phomactin G
| Internal ID | 8dbd00fb-4a6c-4f2c-84d0-184c08db6f71 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | (5S,7S,10Z,14S,15R)-7,11,14,15-tetramethyl-3,6-dioxatetracyclo[12.4.0.04,18.05,7]octadeca-1(18),10-dien-4-ol |
| SMILES (Canonical) | CC1CCC2=C3C1(CCC(=CCCC4(C(C2(OC3)O)O4)C)C)C |
| SMILES (Isomeric) | C[C@@H]1CCC2=C3[C@]1(CC/C(=C\CC[C@]4([C@@H](C2(OC3)O)O4)C)/C)C |
| InChI | InChI=1S/C20H30O3/c1-13-6-5-10-19(4)17(23-19)20(21)15-8-7-14(2)18(3,11-9-13)16(15)12-22-20/h6,14,17,21H,5,7-12H2,1-4H3/b13-6-/t14-,17+,18+,19+,20?/m1/s1 |
| InChI Key | OGWUAOXLICPHRC-MNBZXKMOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 42.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (5S,7S,10Z,14S,15R)-7,11,14,15-Tetramethyl-3,6-dioxatetracyclo[12.4.0.04,18.05,7]octadeca-1(18),10-dien-4-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.8623 | 86.23% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7393 | 73.93% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9350 | 93.50% |
| OATP1B3 inhibitior | + | 0.9589 | 95.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5398 | 53.98% |
| BSEP inhibitior | - | 0.5806 | 58.06% |
| P-glycoprotein inhibitior | - | 0.7934 | 79.34% |
| P-glycoprotein substrate | - | 0.7861 | 78.61% |
| CYP3A4 substrate | + | 0.6138 | 61.38% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8061 | 80.61% |
| CYP3A4 inhibition | - | 0.8539 | 85.39% |
| CYP2C9 inhibition | - | 0.7682 | 76.82% |
| CYP2C19 inhibition | - | 0.8266 | 82.66% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | - | 0.5836 | 58.36% |
| CYP2C8 inhibition | + | 0.6403 | 64.03% |
| CYP inhibitory promiscuity | - | 0.8934 | 89.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4398 | 43.98% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.8578 | 85.78% |
| Skin irritation | - | 0.5687 | 56.87% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6928 | 69.28% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5069 | 50.69% |
| skin sensitisation | - | 0.8265 | 82.65% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7133 | 71.33% |
| Acute Oral Toxicity (c) | III | 0.5292 | 52.92% |
| Estrogen receptor binding | - | 0.5243 | 52.43% |
| Androgen receptor binding | + | 0.6190 | 61.90% |
| Thyroid receptor binding | + | 0.7285 | 72.85% |
| Glucocorticoid receptor binding | + | 0.6437 | 64.37% |
| Aromatase binding | - | 0.5906 | 59.06% |
| PPAR gamma | - | 0.5247 | 52.47% |
| Honey bee toxicity | - | 0.8577 | 85.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9620 | 96.20% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL250 | P25105 | Platelet activating factor receptor |
575.44 nM 575.44 nM |
IC50 IC50 |
via Super-PRED
via Super-PRED |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.83% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.58% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.40% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.30% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.52% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.48% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.73% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.43% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.39% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.17% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.94% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.94% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.88% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.62% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23004355 |
| LOTUS | LTS0094654 |
| wikiData | Q77494133 |