Neocosmosin C
| Internal ID | 361af026-d22c-47ac-a1f8-81ce2ce2328a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Zearalenones |
| IUPAC Name | (4R)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,12-trione |
| SMILES (Canonical) | CC1CCCC(=O)CCCC(=O)CC2=C(C(=CC(=C2)OC)O)C(=O)O1 |
| SMILES (Isomeric) | C[C@@H]1CCCC(=O)CCCC(=O)CC2=C(C(=CC(=C2)OC)O)C(=O)O1 |
| InChI | InChI=1S/C19H24O6/c1-12-5-3-6-14(20)7-4-8-15(21)9-13-10-16(24-2)11-17(22)18(13)19(23)25-12/h10-12,22H,3-9H2,1-2H3/t12-/m1/s1 |
| InChI Key | KZNJLZNZCKOJIX-GFCCVEGCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Neocosmosin C |
| BDBM50491190 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9726 | 97.26% |
| Caco-2 | + | 0.5890 | 58.90% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7489 | 74.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6436 | 64.36% |
| P-glycoprotein inhibitior | - | 0.6246 | 62.46% |
| P-glycoprotein substrate | - | 0.9080 | 90.80% |
| CYP3A4 substrate | + | 0.5585 | 55.85% |
| CYP2C9 substrate | + | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.8367 | 83.67% |
| CYP3A4 inhibition | - | 0.6547 | 65.47% |
| CYP2C9 inhibition | - | 0.8887 | 88.87% |
| CYP2C19 inhibition | - | 0.7714 | 77.14% |
| CYP2D6 inhibition | - | 0.9265 | 92.65% |
| CYP1A2 inhibition | + | 0.7621 | 76.21% |
| CYP2C8 inhibition | - | 0.7600 | 76.00% |
| CYP inhibitory promiscuity | - | 0.9565 | 95.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.7331 | 73.31% |
| Eye corrosion | - | 0.9678 | 96.78% |
| Eye irritation | - | 0.7693 | 76.93% |
| Skin irritation | - | 0.7480 | 74.80% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3612 | 36.12% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8961 | 89.61% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7419 | 74.19% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5940 | 59.40% |
| Acute Oral Toxicity (c) | III | 0.4201 | 42.01% |
| Estrogen receptor binding | + | 0.7299 | 72.99% |
| Androgen receptor binding | + | 0.7580 | 75.80% |
| Thyroid receptor binding | - | 0.6298 | 62.98% |
| Glucocorticoid receptor binding | + | 0.7732 | 77.32% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6450 | 64.50% |
| Honey bee toxicity | - | 0.8932 | 89.32% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9738 | 97.38% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL236 | P41143 | Delta opioid receptor |
239 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.18% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.90% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.41% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.02% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.15% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.89% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.10% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.31% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.07% | 99.15% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.96% | 99.18% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.62% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.98% | 96.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 87.04% | 82.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.79% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.44% | 94.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.35% | 80.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.25% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.99% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.26% | 97.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.21% | 96.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.45% | 98.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.68% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.63% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73351885 |
| LOTUS | LTS0040304 |
| wikiData | Q77372759 |