Phomactin B
| Internal ID | 6eea9758-23b9-481e-ab9d-2fe69f6d3672 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (3S,5R,8Z,12S,13S,14S,16R)-14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one |
| SMILES (Canonical) | CC1C(C=C2C(=O)C3C(O3)(CCC=C(CCC1(C2(C)O)C)C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](C=C2C(=O)[C@@H]3[C@](O3)(CC/C=C(\CC[C@@]1([C@@]2(C)O)C)/C)C)O |
| InChI | InChI=1S/C20H30O4/c1-12-7-6-9-19(4)17(24-19)16(22)14-11-15(21)13(2)18(3,10-8-12)20(14,5)23/h7,11,13,15,17,21,23H,6,8-10H2,1-5H3/b12-7-/t13-,15+,17-,18+,19-,20+/m1/s1 |
| InChI Key | IXABPXZNFDNAMM-VCWWSQLMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.7313 | 73.13% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7140 | 71.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8939 | 89.39% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5365 | 53.65% |
| BSEP inhibitior | + | 0.6463 | 64.63% |
| P-glycoprotein inhibitior | - | 0.8843 | 88.43% |
| P-glycoprotein substrate | - | 0.8047 | 80.47% |
| CYP3A4 substrate | + | 0.6241 | 62.41% |
| CYP2C9 substrate | - | 0.7846 | 78.46% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.7241 | 72.41% |
| CYP2C9 inhibition | - | 0.7950 | 79.50% |
| CYP2C19 inhibition | - | 0.7735 | 77.35% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | + | 0.5743 | 57.43% |
| CYP2C8 inhibition | - | 0.6583 | 65.83% |
| CYP inhibitory promiscuity | - | 0.9225 | 92.25% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5596 | 55.96% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9768 | 97.68% |
| Skin irritation | + | 0.5391 | 53.91% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5059 | 50.59% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5445 | 54.45% |
| skin sensitisation | - | 0.7209 | 72.09% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6349 | 63.49% |
| Acute Oral Toxicity (c) | III | 0.5045 | 50.45% |
| Estrogen receptor binding | + | 0.5578 | 55.78% |
| Androgen receptor binding | + | 0.6258 | 62.58% |
| Thyroid receptor binding | + | 0.6297 | 62.97% |
| Glucocorticoid receptor binding | + | 0.6827 | 68.27% |
| Aromatase binding | + | 0.5571 | 55.71% |
| PPAR gamma | - | 0.5799 | 57.99% |
| Honey bee toxicity | - | 0.8193 | 81.93% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9651 | 96.51% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.71% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.75% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.13% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.61% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.62% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.47% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.24% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.12% | 86.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.09% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101689441 |
| LOTUS | LTS0249823 |
| wikiData | Q105121997 |