Nematoctone
| Internal ID | 174d512f-dbd1-4df3-900f-fb3acd0c8332 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1R,4S,8S,15S,18R,21S,22S)-10,13-dihydroxy-5-methylidene-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9,11,13-trien-17-one |
| SMILES (Canonical) | C=C1COC2C3=C(C=CC(=C3C4C5C26CCC1C6CCC5C(=O)O4)O)O |
| SMILES (Isomeric) | C=C1CO[C@@H]2C3=C(C=CC(=C3[C@@H]4[C@@H]5[C@]26CC[C@H]1[C@@H]6CC[C@H]5C(=O)O4)O)O |
| InChI | InChI=1S/C21H22O5/c1-9-8-25-19-16-14(23)5-4-13(22)15(16)18-17-11(20(24)26-18)2-3-12-10(9)6-7-21(12,17)19/h4-5,10-12,17-19,22-23H,1-3,6-8H2/t10-,11-,12+,17-,18-,19-,21-/m1/s1 |
| InChI Key | MBHXPROXDIPXFX-BYWFDOGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | - | 0.6135 | 61.35% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8307 | 83.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8668 | 86.68% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8290 | 82.90% |
| P-glycoprotein inhibitior | - | 0.8128 | 81.28% |
| P-glycoprotein substrate | - | 0.7851 | 78.51% |
| CYP3A4 substrate | + | 0.6258 | 62.58% |
| CYP2C9 substrate | - | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.7764 | 77.64% |
| CYP3A4 inhibition | + | 0.5479 | 54.79% |
| CYP2C9 inhibition | - | 0.5398 | 53.98% |
| CYP2C19 inhibition | + | 0.5708 | 57.08% |
| CYP2D6 inhibition | - | 0.7449 | 74.49% |
| CYP1A2 inhibition | - | 0.5168 | 51.68% |
| CYP2C8 inhibition | + | 0.4732 | 47.32% |
| CYP inhibitory promiscuity | - | 0.5634 | 56.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5448 | 54.48% |
| Eye corrosion | - | 0.9704 | 97.04% |
| Eye irritation | - | 0.5522 | 55.22% |
| Skin irritation | - | 0.7429 | 74.29% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7267 | 72.67% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5712 | 57.12% |
| skin sensitisation | - | 0.6960 | 69.60% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6355 | 63.55% |
| Acute Oral Toxicity (c) | III | 0.4134 | 41.34% |
| Estrogen receptor binding | + | 0.7157 | 71.57% |
| Androgen receptor binding | + | 0.7900 | 79.00% |
| Thyroid receptor binding | + | 0.5202 | 52.02% |
| Glucocorticoid receptor binding | + | 0.7514 | 75.14% |
| Aromatase binding | + | 0.5309 | 53.09% |
| PPAR gamma | + | 0.5723 | 57.23% |
| Honey bee toxicity | - | 0.8312 | 83.12% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 98.39% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.01% | 93.40% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.56% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.09% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.54% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.39% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.30% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.00% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.36% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.16% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.91% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.91% | 92.94% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.78% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684086 |
| LOTUS | LTS0017634 |
| wikiData | Q105160768 |