Moniliferanone B
| Internal ID | d15ea1bf-a913-4dc3-bb5b-483d628b482d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (5Z,8Z,11Z,14Z)-1-(2,4,6-trihydroxyphenyl)icosa-5,8,11,14-tetraen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)26-24(29)20-22(27)21-25(26)30/h6-7,9-10,12-13,15-16,20-21,27,29-30H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15- |
| InChI Key | YTHCLWOOCGCXRD-DOFZRALJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O4 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | - | 0.7793 | 77.93% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8060 | 80.60% |
| OATP2B1 inhibitior | - | 0.7158 | 71.58% |
| OATP1B1 inhibitior | - | 0.4910 | 49.10% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | + | 0.8576 | 85.76% |
| P-glycoprotein inhibitior | + | 0.7804 | 78.04% |
| P-glycoprotein substrate | - | 0.8664 | 86.64% |
| CYP3A4 substrate | - | 0.5798 | 57.98% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8310 | 83.10% |
| CYP3A4 inhibition | + | 0.8574 | 85.74% |
| CYP2C9 inhibition | - | 0.6332 | 63.32% |
| CYP2C19 inhibition | + | 0.6168 | 61.68% |
| CYP2D6 inhibition | - | 0.7407 | 74.07% |
| CYP1A2 inhibition | + | 0.7501 | 75.01% |
| CYP2C8 inhibition | + | 0.4587 | 45.87% |
| CYP inhibitory promiscuity | + | 0.6076 | 60.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8034 | 80.34% |
| Carcinogenicity (trinary) | Non-required | 0.7538 | 75.38% |
| Eye corrosion | - | 0.9633 | 96.33% |
| Eye irritation | - | 0.8121 | 81.21% |
| Skin irritation | + | 0.6208 | 62.08% |
| Skin corrosion | - | 0.8344 | 83.44% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3616 | 36.16% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.7031 | 70.31% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5296 | 52.96% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6530 | 65.30% |
| Acute Oral Toxicity (c) | III | 0.6376 | 63.76% |
| Estrogen receptor binding | + | 0.7948 | 79.48% |
| Androgen receptor binding | + | 0.5965 | 59.65% |
| Thyroid receptor binding | - | 0.5475 | 54.75% |
| Glucocorticoid receptor binding | + | 0.7715 | 77.15% |
| Aromatase binding | + | 0.5685 | 56.85% |
| PPAR gamma | + | 0.8029 | 80.29% |
| Honey bee toxicity | - | 0.9878 | 98.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7553 | 75.53% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.49% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.05% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.58% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.37% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.19% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.71% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.30% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.38% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.12% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.77% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.33% | 89.00% |
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 | 139586974 |
| LOTUS | LTS0147775 |
| wikiData | Q77518569 |