5-Deoxymyricanone
| Internal ID | 98fc75c0-cf70-4c31-b9d2-252309dc262a |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,meta-bridged biphenyls |
| IUPAC Name | 3-hydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O4/c1-24-20-13-15-5-3-4-6-16(22)9-7-14-8-10-19(23)17(11-14)18(12-15)21(20)25-2/h8,10-13,23H,3-7,9H2,1-2H3 |
| InChI Key | UCIYWYZLILBGOL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24O4 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:172562 |
| DTXSID301122622 |
| 110007-10-8 |
| 3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one |
| 3-hydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one |
| 3-Hydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaen-9-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.8079 | 80.79% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8973 | 89.73% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9473 | 94.73% |
| OATP1B3 inhibitior | + | 0.9684 | 96.84% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9404 | 94.04% |
| P-glycoprotein inhibitior | - | 0.6248 | 62.48% |
| P-glycoprotein substrate | - | 0.8648 | 86.48% |
| CYP3A4 substrate | + | 0.5076 | 50.76% |
| CYP2C9 substrate | - | 0.7760 | 77.60% |
| CYP2D6 substrate | + | 0.4269 | 42.69% |
| CYP3A4 inhibition | - | 0.5601 | 56.01% |
| CYP2C9 inhibition | - | 0.7967 | 79.67% |
| CYP2C19 inhibition | + | 0.5136 | 51.36% |
| CYP2D6 inhibition | - | 0.9091 | 90.91% |
| CYP1A2 inhibition | + | 0.9232 | 92.32% |
| CYP2C8 inhibition | - | 0.6626 | 66.26% |
| CYP inhibitory promiscuity | - | 0.7772 | 77.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8820 | 88.20% |
| Carcinogenicity (trinary) | Non-required | 0.5938 | 59.38% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.5743 | 57.43% |
| Skin irritation | - | 0.7063 | 70.63% |
| Skin corrosion | - | 0.9680 | 96.80% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3912 | 39.12% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5112 | 51.12% |
| skin sensitisation | - | 0.8886 | 88.86% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6906 | 69.06% |
| Acute Oral Toxicity (c) | III | 0.6871 | 68.71% |
| Estrogen receptor binding | + | 0.8567 | 85.67% |
| Androgen receptor binding | + | 0.6719 | 67.19% |
| Thyroid receptor binding | + | 0.6110 | 61.10% |
| Glucocorticoid receptor binding | + | 0.7319 | 73.19% |
| Aromatase binding | + | 0.6068 | 60.68% |
| PPAR gamma | + | 0.7689 | 76.89% |
| Honey bee toxicity | - | 0.9135 | 91.35% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 | 97.29% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.04% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.23% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.60% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.78% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.70% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.76% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.58% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.42% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.59% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.83% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.72% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21637794 |
| LOTUS | LTS0263295 |
| wikiData | Q105269937 |