Cytostatin
| Internal ID | a8b4000c-a4cb-4331-ad8d-5a4d9816cc41 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | [(8E,10E,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate |
| SMILES (Canonical) | CC=CC=CC=CC(C(C)C(CCC(C)C1C(C=CC(=O)O1)C)OP(=O)(O)O)O |
| SMILES (Isomeric) | C/C=C/C=C/C=C/C(C(C)C(CCC(C)C1C(C=CC(=O)O1)C)OP(=O)(O)O)O |
| InChI | InChI=1S/C21H33O7P/c1-5-6-7-8-9-10-18(22)17(4)19(28-29(24,25)26)13-11-15(2)21-16(3)12-14-20(23)27-21/h5-10,12,14-19,21-22H,11,13H2,1-4H3,(H2,24,25,26)/b6-5+,8-7+,10-9+ |
| InChI Key | PQNNIEWMPIULRS-SUTYWZMXSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C21H33O7P |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.19639039 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| Cytostatin |
| [(8E,10E,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate |
| 5,6-Dihydro-6-(6-hydroxy-1,5-dimethyl-4-(phosphonooxy)-7,9,11-tridecatrienyl)-5-methyl-2H-pyran-2-one |
| 2H-Pyran-2-one, 5,6-dihydro-6-(6-hydroxy1,5-dimethyl-4-(phosphonooxy)-7,9,11-tridecatrienyl)-5-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5817 | 58.17% |
| Caco-2 | - | 0.6805 | 68.05% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7280 | 72.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8079 | 80.79% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7300 | 73.00% |
| P-glycoprotein inhibitior | - | 0.4356 | 43.56% |
| P-glycoprotein substrate | - | 0.5959 | 59.59% |
| CYP3A4 substrate | + | 0.6161 | 61.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8906 | 89.06% |
| CYP3A4 inhibition | - | 0.5854 | 58.54% |
| CYP2C9 inhibition | - | 0.8451 | 84.51% |
| CYP2C19 inhibition | - | 0.8144 | 81.44% |
| CYP2D6 inhibition | - | 0.8986 | 89.86% |
| CYP1A2 inhibition | - | 0.8324 | 83.24% |
| CYP2C8 inhibition | - | 0.8071 | 80.71% |
| CYP inhibitory promiscuity | - | 0.9520 | 95.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8243 | 82.43% |
| Carcinogenicity (trinary) | Non-required | 0.6351 | 63.51% |
| Eye corrosion | - | 0.9405 | 94.05% |
| Eye irritation | - | 0.9830 | 98.30% |
| Skin irritation | - | 0.6871 | 68.71% |
| Skin corrosion | - | 0.8203 | 82.03% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4483 | 44.83% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8472 | 84.72% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5696 | 56.96% |
| Acute Oral Toxicity (c) | III | 0.4908 | 49.08% |
| Estrogen receptor binding | + | 0.7404 | 74.04% |
| Androgen receptor binding | - | 0.5475 | 54.75% |
| Thyroid receptor binding | + | 0.5215 | 52.15% |
| Glucocorticoid receptor binding | + | 0.5488 | 54.88% |
| Aromatase binding | + | 0.5951 | 59.51% |
| PPAR gamma | - | 0.5057 | 50.57% |
| Honey bee toxicity | - | 0.6429 | 64.29% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9370 | 93.70% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.02% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.64% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.43% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.13% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.42% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.00% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.69% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.53% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.72% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.52% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.08% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.11% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6326740 |
| LOTUS | LTS0021244 |
| wikiData | Q105213298 |