Phomacin A
| Internal ID | 19913dd7-3809-4ed4-b65f-7cfa4152da0c |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1R,4Z,6R,7S,8S,10E,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37NO5/c1-13(2)9-19-22-17(6)15(4)12-18-11-14(3)10-16(5)23(29)20(27)7-8-21(28)31-25(18,22)24(30)26-19/h7-8,11-13,16-20,22-23,27,29H,9-10H2,1-6H3,(H,26,30)/b8-7-,14-11+/t16-,17+,18-,19-,20+,22-,23-,25+/m0/s1 |
| InChI Key | CTCWWHNYPVOMQP-WXZOGCPCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H37NO5 |
| Molecular Weight | 431.60 g/mol |
| Exact Mass | 431.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (3Z,5R,6S,7S,9E,10aS,13S,13aS,14S,16aR)-5,6-dihydroxy-7,9,12,13-tetramethyl-14-(2-methylpropyl)-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione |
| CHEBI:66746 |
| Q27135370 |
| (1R,4Z,6R,7S,8S,10E,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9356 | 93.56% |
| Caco-2 | - | 0.5670 | 56.70% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4906 | 49.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8651 | 86.51% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7314 | 73.14% |
| P-glycoprotein inhibitior | - | 0.6084 | 60.84% |
| P-glycoprotein substrate | + | 0.5950 | 59.50% |
| CYP3A4 substrate | + | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.9149 | 91.49% |
| CYP2C9 inhibition | - | 0.7880 | 78.80% |
| CYP2C19 inhibition | - | 0.8635 | 86.35% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.9068 | 90.68% |
| CYP2C8 inhibition | - | 0.7601 | 76.01% |
| CYP inhibitory promiscuity | - | 0.6366 | 63.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4587 | 45.87% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9739 | 97.39% |
| Skin irritation | - | 0.7387 | 73.87% |
| Skin corrosion | - | 0.9172 | 91.72% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4084 | 40.84% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5017 | 50.17% |
| skin sensitisation | - | 0.7992 | 79.92% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6690 | 66.90% |
| Acute Oral Toxicity (c) | III | 0.4579 | 45.79% |
| Estrogen receptor binding | + | 0.5763 | 57.63% |
| Androgen receptor binding | + | 0.6519 | 65.19% |
| Thyroid receptor binding | - | 0.5138 | 51.38% |
| Glucocorticoid receptor binding | + | 0.7194 | 71.94% |
| Aromatase binding | + | 0.6046 | 60.46% |
| PPAR gamma | + | 0.6505 | 65.05% |
| Honey bee toxicity | - | 0.8029 | 80.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8421 | 84.21% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.17% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.79% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.32% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.67% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.42% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.18% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.15% | 93.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.40% | 86.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.14% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.37% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.24% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.85% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.74% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.85% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.43% | 90.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.00% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10694005 |
| LOTUS | LTS0250604 |
| wikiData | Q27135370 |