Cytosporone G
| Internal ID | 7d526f8d-6188-4616-a2f2-0f6277c6c900 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | ethyl 2-[3,5-dihydroxy-2-[(2E,4E)-8-hydroxyocta-2,4-dienoyl]phenyl]acetate |
| SMILES (Canonical) | CCOC(=O)CC1=C(C(=CC(=C1)O)O)C(=O)C=CC=CCCCO |
| SMILES (Isomeric) | CCOC(=O)CC1=C(C(=CC(=C1)O)O)C(=O)/C=C/C=C/CCCO |
| InChI | InChI=1S/C18H22O6/c1-2-24-17(23)11-13-10-14(20)12-16(22)18(13)15(21)8-6-4-3-5-7-9-19/h3-4,6,8,10,12,19-20,22H,2,5,7,9,11H2,1H3/b4-3+,8-6+ |
| InChI Key | DOCDDNYMBXDQJE-PBOULFJWSA-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) | 104.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9266 | 92.66% |
| Caco-2 | + | 0.5399 | 53.99% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9088 | 90.88% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.8670 | 86.70% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7838 | 78.38% |
| BSEP inhibitior | - | 0.6299 | 62.99% |
| P-glycoprotein inhibitior | - | 0.5743 | 57.43% |
| P-glycoprotein substrate | - | 0.8507 | 85.07% |
| CYP3A4 substrate | + | 0.5623 | 56.23% |
| CYP2C9 substrate | - | 0.6022 | 60.22% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | - | 0.6224 | 62.24% |
| CYP2C9 inhibition | - | 0.8109 | 81.09% |
| CYP2C19 inhibition | - | 0.7224 | 72.24% |
| CYP2D6 inhibition | - | 0.8676 | 86.76% |
| CYP1A2 inhibition | - | 0.6355 | 63.55% |
| CYP2C8 inhibition | + | 0.6342 | 63.42% |
| CYP inhibitory promiscuity | - | 0.8106 | 81.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7298 | 72.98% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.6626 | 66.26% |
| Skin irritation | - | 0.7357 | 73.57% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7328 | 73.28% |
| Micronuclear | - | 0.8341 | 83.41% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6967 | 69.67% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4511 | 45.11% |
| Acute Oral Toxicity (c) | III | 0.8017 | 80.17% |
| Estrogen receptor binding | + | 0.8897 | 88.97% |
| Androgen receptor binding | + | 0.6205 | 62.05% |
| Thyroid receptor binding | - | 0.5384 | 53.84% |
| Glucocorticoid receptor binding | + | 0.8553 | 85.53% |
| Aromatase binding | + | 0.8001 | 80.01% |
| PPAR gamma | + | 0.7186 | 71.86% |
| Honey bee toxicity | - | 0.9048 | 90.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9542 | 95.42% |
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 | 96.26% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.81% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.95% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.90% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.60% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.32% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.21% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.82% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 84.32% | 90.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.09% | 96.12% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.03% | 91.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.71% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.35% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24762581 |
| LOTUS | LTS0177357 |
| wikiData | Q77382073 |