Phomactin C
| Internal ID | 6e102da3-f3a2-49df-9f89-d8f3aa02ce9f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | (3S,5R,8E,12S,13R,16R)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-diene-16-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O3/c1-13-6-5-10-20(4)18(23-20)17(22)15-8-7-14(2)19(3,11-9-13)16(15)12-21/h6,8,12,14,16,18H,5,7,9-11H2,1-4H3/b13-6+/t14-,16+,18-,19+,20-/m1/s1 |
| InChI Key | QQJPKWMYESOJFA-XORHUKBNSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.70 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| RefChem:929110 |
| (3S,5R,8Z,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo(10.3.1.03,5)hexadeca-1(15),8-diene-16-carbaldehyde |
| CHEBI:199541 |
| (3S,5R,8E,12S,13R,16R)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-diene-16-carbaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.7154 | 71.54% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6773 | 67.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.9820 | 98.20% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5917 | 59.17% |
| P-glycoprotein inhibitior | - | 0.7597 | 75.97% |
| P-glycoprotein substrate | - | 0.8213 | 82.13% |
| CYP3A4 substrate | + | 0.5951 | 59.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.8161 | 81.61% |
| CYP2C9 inhibition | - | 0.8355 | 83.55% |
| CYP2C19 inhibition | - | 0.7914 | 79.14% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | + | 0.5649 | 56.49% |
| CYP2C8 inhibition | - | 0.7320 | 73.20% |
| CYP inhibitory promiscuity | - | 0.9283 | 92.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5378 | 53.78% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.9705 | 97.05% |
| Skin irritation | + | 0.5429 | 54.29% |
| Skin corrosion | - | 0.9148 | 91.48% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8516 | 85.16% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6043 | 60.43% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5566 | 55.66% |
| Acute Oral Toxicity (c) | III | 0.5772 | 57.72% |
| Estrogen receptor binding | - | 0.4860 | 48.60% |
| Androgen receptor binding | + | 0.6107 | 61.07% |
| Thyroid receptor binding | + | 0.5382 | 53.82% |
| Glucocorticoid receptor binding | - | 0.5687 | 56.87% |
| Aromatase binding | - | 0.6605 | 66.05% |
| PPAR gamma | - | 0.4899 | 48.99% |
| Honey bee toxicity | - | 0.8129 | 81.29% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9709 | 97.09% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.25% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.85% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.11% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.00% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.64% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.76% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.79% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.00% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.63% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.18% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.31% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.05% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.07% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.95% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.24% | 96.43% |
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 | 139583742 |
| LOTUS | LTS0093366 |
| wikiData | Q75066930 |