Neocosmosin A
| Internal ID | 14ce0b77-f2d6-40dc-805a-1696a840c28f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4R,6E)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione |
| SMILES (Canonical) | CC1CC=CCCCCC(=O)CC2=C(C(=CC(=C2)OC)O)C(=O)O1 |
| SMILES (Isomeric) | C[C@@H]1C/C=C/CCCCC(=O)CC2=C(C(=CC(=C2)OC)O)C(=O)O1 |
| InChI | InChI=1S/C19H24O5/c1-13-8-6-4-3-5-7-9-15(20)10-14-11-16(23-2)12-17(21)18(14)19(22)24-13/h4,6,11-13,21H,3,5,7-10H2,1-2H3/b6-4+/t13-/m1/s1 |
| InChI Key | WPFPHTQEYJIBCM-DIECRNLCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H24O5 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL2375654 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9730 | 97.30% |
| Caco-2 | + | 0.7357 | 73.57% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7239 | 72.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8896 | 88.96% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8323 | 83.23% |
| P-glycoprotein inhibitior | - | 0.4456 | 44.56% |
| P-glycoprotein substrate | - | 0.9234 | 92.34% |
| CYP3A4 substrate | + | 0.5625 | 56.25% |
| CYP2C9 substrate | + | 0.7905 | 79.05% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.5879 | 58.79% |
| CYP2C9 inhibition | - | 0.8611 | 86.11% |
| CYP2C19 inhibition | - | 0.7094 | 70.94% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | + | 0.7155 | 71.55% |
| CYP2C8 inhibition | - | 0.6673 | 66.73% |
| CYP inhibitory promiscuity | - | 0.9047 | 90.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8498 | 84.98% |
| Carcinogenicity (trinary) | Non-required | 0.6928 | 69.28% |
| Eye corrosion | - | 0.9577 | 95.77% |
| Eye irritation | - | 0.7198 | 71.98% |
| Skin irritation | - | 0.7833 | 78.33% |
| Skin corrosion | - | 0.9645 | 96.45% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7048 | 70.48% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8211 | 82.11% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7664 | 76.64% |
| Acute Oral Toxicity (c) | II | 0.3789 | 37.89% |
| Estrogen receptor binding | + | 0.5981 | 59.81% |
| Androgen receptor binding | + | 0.6752 | 67.52% |
| Thyroid receptor binding | - | 0.6722 | 67.22% |
| Glucocorticoid receptor binding | + | 0.7395 | 73.95% |
| Aromatase binding | + | 0.5348 | 53.48% |
| PPAR gamma | + | 0.6904 | 69.04% |
| Honey bee toxicity | - | 0.8175 | 81.75% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9754 | 97.54% |
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 | 98.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.29% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.88% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.53% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.19% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.27% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.71% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.33% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.12% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.41% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.91% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.82% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.49% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.47% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.44% | 91.49% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.36% | 80.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.28% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.20% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.23% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.19% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.74% | 99.17% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.71% | 99.18% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.70% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.20% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.43% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.28% | 96.21% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.63% | 82.67% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.24% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73356425 |
| LOTUS | LTS0192334 |
| wikiData | Q105309850 |