Phomoxin B
| Internal ID | 438d7696-4d6b-48d4-a69f-046c23862c7d |
| Taxonomy | Organic acids and derivatives > Organic carbonic acids and derivatives > Carbonic acid diesters |
| IUPAC Name | (3aS,4S,5R,7aR)-6-[(E)-hept-1-enyl]-4,5-dihydroxy-7-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O6/c1-2-3-4-5-6-7-9-10(8-16)13-14(12(18)11(9)17)21-15(19)20-13/h6-7,11-14,16-18H,2-5,8H2,1H3/b7-6+/t11-,12+,13-,14+/m1/s1 |
| InChI Key | WMCZZCUJTLXGPD-VEWCADAXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O6 |
| Molecular Weight | 298.33 g/mol |
| Exact Mass | 298.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 873797-23-0 |
| (3aS,4S,5R,7aR)-6-[(E)-hept-1-enyl]-4,5-dihydroxy-7-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one |
| 1,3-Benzodioxol-2-one, 6-(1E)-1-heptenyl-3a,4,5,7a-tetrahydro-4,5-dihydroxy-7-(hydroxymethyl)-, (3aR,4R,5S,7aS)-rel-(-)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9680 | 96.80% |
| Caco-2 | - | 0.8304 | 83.04% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6763 | 67.63% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.7858 | 78.58% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9123 | 91.23% |
| P-glycoprotein inhibitior | - | 0.8942 | 89.42% |
| P-glycoprotein substrate | - | 0.8017 | 80.17% |
| CYP3A4 substrate | + | 0.5264 | 52.64% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.7647 | 76.47% |
| CYP3A4 inhibition | - | 0.7603 | 76.03% |
| CYP2C9 inhibition | - | 0.7525 | 75.25% |
| CYP2C19 inhibition | - | 0.6963 | 69.63% |
| CYP2D6 inhibition | - | 0.8423 | 84.23% |
| CYP1A2 inhibition | - | 0.5405 | 54.05% |
| CYP2C8 inhibition | - | 0.8282 | 82.82% |
| CYP inhibitory promiscuity | - | 0.6641 | 66.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5149 | 51.49% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.9191 | 91.91% |
| Skin irritation | - | 0.6109 | 61.09% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5214 | 52.14% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8246 | 82.46% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6818 | 68.18% |
| Acute Oral Toxicity (c) | III | 0.5901 | 59.01% |
| Estrogen receptor binding | + | 0.6723 | 67.23% |
| Androgen receptor binding | - | 0.6456 | 64.56% |
| Thyroid receptor binding | - | 0.5540 | 55.40% |
| Glucocorticoid receptor binding | + | 0.7047 | 70.47% |
| Aromatase binding | - | 0.6232 | 62.32% |
| PPAR gamma | - | 0.6089 | 60.89% |
| Honey bee toxicity | - | 0.9287 | 92.87% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5963 | 59.63% |
| Fish aquatic toxicity | + | 0.9783 | 97.83% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.99% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.75% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.53% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.45% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.73% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.52% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.03% | 92.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.89% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.95% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.25% | 89.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.03% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.24% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11514916 |
| LOTUS | LTS0208445 |
| wikiData | Q77571839 |