Cytospolide P
| Internal ID | cee2768f-ceaf-494f-9dd3-ee98338098b2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O6/c1-4-5-6-7-16-14(19)9-8-13(22-12(3)18)10-15(20)11(2)17(21)23-16/h11,13-14,16,19H,4-10H2,1-3H3/t11-,13+,14-,16+/m0/s1 |
| InChI Key | ULYITTZTULSLHI-ZGMNHVEMSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C17H28O6 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10 -pentyloxecan-6-yl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9531 | 95.31% |
| Caco-2 | + | 0.5675 | 56.75% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7199 | 71.99% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8732 | 87.32% |
| OATP1B3 inhibitior | + | 0.9125 | 91.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7405 | 74.05% |
| P-glycoprotein inhibitior | - | 0.6859 | 68.59% |
| P-glycoprotein substrate | - | 0.6829 | 68.29% |
| CYP3A4 substrate | + | 0.6051 | 60.51% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.8606 | 86.06% |
| CYP3A4 inhibition | + | 0.5608 | 56.08% |
| CYP2C9 inhibition | - | 0.8815 | 88.15% |
| CYP2C19 inhibition | - | 0.5989 | 59.89% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.7692 | 76.92% |
| CYP2C8 inhibition | - | 0.8517 | 85.17% |
| CYP inhibitory promiscuity | - | 0.9732 | 97.32% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7321 | 73.21% |
| Eye corrosion | - | 0.9729 | 97.29% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.6221 | 62.21% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | - | 0.8207 | 82.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6264 | 62.64% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5667 | 56.67% |
| skin sensitisation | - | 0.8822 | 88.22% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5280 | 52.80% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7387 | 73.87% |
| Acute Oral Toxicity (c) | III | 0.4780 | 47.80% |
| Estrogen receptor binding | + | 0.6311 | 63.11% |
| Androgen receptor binding | + | 0.5743 | 57.43% |
| Thyroid receptor binding | + | 0.5145 | 51.45% |
| Glucocorticoid receptor binding | + | 0.6893 | 68.93% |
| Aromatase binding | - | 0.7184 | 71.84% |
| PPAR gamma | - | 0.5380 | 53.80% |
| Honey bee toxicity | - | 0.9193 | 91.93% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6370 | 63.70% |
| Fish aquatic toxicity | + | 0.9364 | 93.64% |
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 | 98.65% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.40% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.92% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.46% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.67% | 90.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.66% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.49% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.93% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.52% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.05% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.93% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.50% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.70% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.63% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.18% | 94.33% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.95% | 86.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.86% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.30% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 56589567 |
| LOTUS | LTS0053675 |
| wikiData | Q77371587 |