Moniliferanone D
| Internal ID | 91640324-2534-4c95-afa1-39ea976cbe1f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (6Z,9Z)-1-(2,4,6-trihydroxyphenyl)hexadeca-6,9-dien-1-one |
| SMILES (Canonical) | CCCCCCC=CCC=CCCCCC(=O)C1=C(C=C(C=C1O)O)O |
| SMILES (Isomeric) | CCCCCC/C=C\C/C=C\CCCCC(=O)C1=C(C=C(C=C1O)O)O |
| InChI | InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-20(25)16-18(23)17-21(22)26/h7-8,10-11,16-17,23,25-26H,2-6,9,12-15H2,1H3/b8-7-,11-10- |
| InChI Key | OLPSQQCRGWVMPG-NQLNTKRDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | - | 0.5643 | 56.43% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8060 | 80.60% |
| OATP2B1 inhibitior | - | 0.7148 | 71.48% |
| OATP1B1 inhibitior | - | 0.3706 | 37.06% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | - | 0.6120 | 61.20% |
| P-glycoprotein inhibitior | - | 0.4395 | 43.95% |
| P-glycoprotein substrate | - | 0.8492 | 84.92% |
| CYP3A4 substrate | - | 0.5735 | 57.35% |
| 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 | + | 0.4719 | 47.19% |
| CYP inhibitory promiscuity | + | 0.6076 | 60.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8034 | 80.34% |
| Carcinogenicity (trinary) | Non-required | 0.7538 | 75.38% |
| Eye corrosion | - | 0.9633 | 96.33% |
| Eye irritation | - | 0.5933 | 59.33% |
| Skin irritation | + | 0.6208 | 62.08% |
| Skin corrosion | - | 0.8344 | 83.44% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7052 | 70.52% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5201 | 52.01% |
| skin sensitisation | + | 0.7031 | 70.31% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5296 | 52.96% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6560 | 65.60% |
| Acute Oral Toxicity (c) | III | 0.6376 | 63.76% |
| Estrogen receptor binding | + | 0.8428 | 84.28% |
| Androgen receptor binding | + | 0.6210 | 62.10% |
| Thyroid receptor binding | + | 0.5168 | 51.68% |
| Glucocorticoid receptor binding | + | 0.6284 | 62.84% |
| Aromatase binding | - | 0.6068 | 60.68% |
| PPAR gamma | + | 0.8924 | 89.24% |
| Honey bee toxicity | - | 0.9880 | 98.80% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.8853 | 88.53% |
| 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 | 98.38% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.06% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.44% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.58% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.75% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.18% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.38% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.18% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.93% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.66% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.97% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585729 |
| LOTUS | LTS0099072 |
| wikiData | Q77490366 |