Neocosmosin B
| Internal ID | baccb518-ceaa-4855-b90a-422efa2ca963 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Zearalenones |
| IUPAC Name | (4R)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O6/c1-11-4-2-5-13(19)6-3-7-14(20)8-12-9-15(21)10-16(22)17(12)18(23)24-11/h9-11,21-22H,2-8H2,1H3/t11-/m1/s1 |
| InChI Key | NLMDGBXIGCVRCU-LLVKDONJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H22O6 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (4R)-16,18-dihydroxy-4-methyl-3-oxabicyclo(12.4.0)octadeca-1(14),15,17-triene-2,8,12-trione |
| (4R)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,12-trione |
| RefChem:165147 |
| CHEMBL2375655 |
| CHEBI:200028 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9238 | 92.38% |
| Caco-2 | - | 0.5927 | 59.27% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6993 | 69.93% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8892 | 88.92% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7202 | 72.02% |
| P-glycoprotein inhibitior | - | 0.8284 | 82.84% |
| P-glycoprotein substrate | - | 0.8985 | 89.85% |
| CYP3A4 substrate | + | 0.5552 | 55.52% |
| CYP2C9 substrate | + | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | + | 0.6451 | 64.51% |
| CYP2C9 inhibition | - | 0.8299 | 82.99% |
| CYP2C19 inhibition | - | 0.7884 | 78.84% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | + | 0.6923 | 69.23% |
| CYP2C8 inhibition | - | 0.7142 | 71.42% |
| CYP inhibitory promiscuity | - | 0.9477 | 94.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9211 | 92.11% |
| Carcinogenicity (trinary) | Non-required | 0.7332 | 73.32% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.6116 | 61.16% |
| Skin irritation | - | 0.5698 | 56.98% |
| Skin corrosion | - | 0.8727 | 87.27% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3749 | 37.49% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8371 | 83.71% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7530 | 75.30% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5918 | 59.18% |
| Acute Oral Toxicity (c) | III | 0.4663 | 46.63% |
| Estrogen receptor binding | + | 0.8029 | 80.29% |
| Androgen receptor binding | + | 0.7583 | 75.83% |
| Thyroid receptor binding | - | 0.6812 | 68.12% |
| Glucocorticoid receptor binding | + | 0.7161 | 71.61% |
| Aromatase binding | - | 0.5695 | 56.95% |
| PPAR gamma | + | 0.6850 | 68.50% |
| Honey bee toxicity | - | 0.9382 | 93.82% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9788 | 97.88% |
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 | 98.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.49% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.62% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.18% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.64% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.28% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.24% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.67% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.23% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.52% | 95.62% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.47% | 96.12% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.39% | 96.21% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.26% | 82.67% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.48% | 80.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.32% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.24% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.10% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.74% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.68% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.24% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.06% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 51693667 |
| LOTUS | LTS0066619 |
| wikiData | Q75068909 |