Phomalirazine
| Internal ID | 8736a459-0064-4670-b5e0-66a6613e4377 |
| Taxonomy | Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines |
| IUPAC Name | 3-hydroxy-14-(hydroxymethyl)-6,6,7-trimethyl-8-oxa-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,9]octadec-5(9)-ene-4,13,17-trione |
| SMILES (Canonical) | CC1C(C2=C(O1)CC3C(C2=O)(CC45N3C(=O)C(NC4=O)(SS5)CO)O)(C)C |
| SMILES (Isomeric) | CC1C(C2=C(O1)CC3C(C2=O)(CC45N3C(=O)C(NC4=O)(SS5)CO)O)(C)C |
| InChI | InChI=1S/C17H20N2O6S2/c1-7-14(2,3)10-8(25-7)4-9-15(24,11(10)21)5-17-12(22)18-16(6-20,26-27-17)13(23)19(9)17/h7,9,20,24H,4-6H2,1-3H3,(H,18,22) |
| InChI Key | OSRGMDLTJLMMIF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20N2O6S2 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.07627871 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 119694-49-4 |
| 3-hydroxy-14-(hydroxymethyl)-6,6,7-trimethyl-8-oxa-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,9]octadec-5(9)-ene-4,13,17-trione |
| DTXSID60923069 |
| 10H-3,11a-(Iminomethano)(1,2,4)dithiazino(4,3-a)furo(3,2-f)indole-4,10,12(3H)-trione, 5a,6,8,9,10a,11-hexahydro-10a-hydroxy-3- (hydroxymethyl)-8,9,9-trimethyl-, (3R-(3alpha,5aalpha,8beta,10aalpha,11aalpha))- |
| 4a,6-Dihydroxy-8-(hydroxymethyl)-2,3,3-trimethyl-2,3,4a,5,10a,11-hexahydro-4H-5a,8-epidithiofuro[3,2-f]pyrazino[1,2-a]indole-4,9(8H)-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9120 | 91.20% |
| Caco-2 | - | 0.6445 | 64.45% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6375 | 63.75% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7255 | 72.55% |
| P-glycoprotein inhibitior | - | 0.7764 | 77.64% |
| P-glycoprotein substrate | - | 0.5298 | 52.98% |
| CYP3A4 substrate | + | 0.6158 | 61.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.7666 | 76.66% |
| CYP2C9 inhibition | - | 0.7944 | 79.44% |
| CYP2C19 inhibition | - | 0.7509 | 75.09% |
| CYP2D6 inhibition | - | 0.8742 | 87.42% |
| CYP1A2 inhibition | - | 0.7791 | 77.91% |
| CYP2C8 inhibition | - | 0.7749 | 77.49% |
| CYP inhibitory promiscuity | - | 0.8953 | 89.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.4998 | 49.98% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.7470 | 74.70% |
| Skin corrosion | - | 0.9128 | 91.28% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5207 | 52.07% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8194 | 81.94% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.6200 | 62.00% |
| Acute Oral Toxicity (c) | III | 0.5669 | 56.69% |
| Estrogen receptor binding | + | 0.7289 | 72.89% |
| Androgen receptor binding | + | 0.7041 | 70.41% |
| Thyroid receptor binding | + | 0.6660 | 66.60% |
| Glucocorticoid receptor binding | + | 0.5654 | 56.54% |
| Aromatase binding | + | 0.5248 | 52.48% |
| PPAR gamma | + | 0.7038 | 70.38% |
| Honey bee toxicity | - | 0.8320 | 83.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9101 | 91.01% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.54% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.48% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.09% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.53% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.32% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.85% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.47% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.06% | 94.45% |
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 | 189682 |
| LOTUS | LTS0072524 |
| wikiData | Q82896961 |