Nemanolone F
| Internal ID | 422ec18b-01dd-490e-b228-3e31391f5a17 |
| Taxonomy | Hydrocarbon derivatives > Tropones > Tropolones |
| IUPAC Name | 4,13,14-trihydroxy-5-methoxy-10-methyl-15-(2-oxopropyl)-11,18-dioxatetracyclo[8.7.1.02,8.012,17]octadeca-2(8),4,6,12(17),13,15-hexaen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O8/c1-9(22)6-11-7-12-19-14-10(4-5-13(27-3)16(24)17(14)25)8-21(2,28-19)29-20(12)18(26)15(11)23/h4-5,7,19,23,26H,6,8H2,1-3H3,(H,24,25) |
| InChI Key | RHOGHHYCXKBKIJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20O8 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4822 | 48.22% |
| Caco-2 | - | 0.6183 | 61.83% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5943 | 59.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8879 | 88.79% |
| OATP1B3 inhibitior | + | 0.8769 | 87.69% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6544 | 65.44% |
| P-glycoprotein inhibitior | - | 0.6996 | 69.96% |
| P-glycoprotein substrate | - | 0.5534 | 55.34% |
| CYP3A4 substrate | + | 0.6938 | 69.38% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8222 | 82.22% |
| CYP3A4 inhibition | - | 0.8991 | 89.91% |
| CYP2C9 inhibition | - | 0.9392 | 93.92% |
| CYP2C19 inhibition | - | 0.8745 | 87.45% |
| CYP2D6 inhibition | - | 0.9127 | 91.27% |
| CYP1A2 inhibition | - | 0.8031 | 80.31% |
| CYP2C8 inhibition | + | 0.6288 | 62.88% |
| CYP inhibitory promiscuity | - | 0.9551 | 95.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5995 | 59.95% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.6863 | 68.63% |
| Skin irritation | - | 0.8020 | 80.20% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5847 | 58.47% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9121 | 91.21% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5560 | 55.60% |
| Acute Oral Toxicity (c) | III | 0.4237 | 42.37% |
| Estrogen receptor binding | + | 0.8471 | 84.71% |
| Androgen receptor binding | + | 0.7057 | 70.57% |
| Thyroid receptor binding | + | 0.5571 | 55.71% |
| Glucocorticoid receptor binding | + | 0.8448 | 84.48% |
| Aromatase binding | - | 0.6074 | 60.74% |
| PPAR gamma | + | 0.7527 | 75.27% |
| Honey bee toxicity | - | 0.7767 | 77.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5249 | 52.49% |
| Fish aquatic toxicity | + | 0.9564 | 95.64% |
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 | 99.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.54% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.45% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.57% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.45% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.29% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.59% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.50% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.44% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.78% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.03% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.82% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.05% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.74% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.52% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.41% | 89.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.28% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.00% | 91.07% |
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 | 137248628 |
| LOTUS | LTS0245689 |
| wikiData | Q104196603 |