Sartorypyrone A
| Internal ID | e30af06e-a3e0-423c-ab9c-b69bb4cd82dc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,3R)-3-[(3E,7E)-9-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O5/c1-18(11-14-23-25(30)17-21(4)32-27(23)31)9-8-10-19(2)12-15-24-20(3)13-16-26(28(24,6)7)33-22(5)29/h10-11,17,24,26,30H,3,8-9,12-16H2,1-2,4-7H3/b18-11+,19-10+/t24-,26+/m1/s1 |
| InChI Key | VDURTFXVMLMCFA-GISJPLNESA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| [(1S,3R)-3-[(3E,7E)-9-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate |
| ((1S,3R)-3-((3E,7E)-9-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3,7-dimethylnona-3,7-dienyl)-2,2-dimethyl-4-methylidenecyclohexyl) acetate |
| RefChem:181475 |
| 1452396-10-9 |
| rel-(+)-3-[(2E,6E)-9-[(1R,3S)-3-(acetyloxy)-2,2-dimethyl-6-methylenecyclohexyl]-3,7-dimethyl-2,6-nonadien-1-yl]-4-hydroxy-6-methyl-2H-pyran-2-one |
| orb2663472 |
| CHEBI:203993 |
| HY-117872 |
| (1S,3R)-3-((3E,7E)-9-(4-Hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3,7-dimethylnona-3,7-dien-1-yl)-2,2-dimethyl-4-methylenecyclohexyl acetate |
| [(1S,3R)-3-[(3E,7E)-9-(4-hydroxy-6-methyl-2-oxo-pyran-3-yl)-3,7-dimethyl-nona-3,7-dienyl]-2,2-dimethyl-4-methylene-cyclohexyl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | - | 0.6074 | 60.74% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8778 | 87.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8312 | 83.12% |
| OATP1B3 inhibitior | - | 0.4416 | 44.16% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9117 | 91.17% |
| P-glycoprotein inhibitior | + | 0.7988 | 79.88% |
| P-glycoprotein substrate | - | 0.6644 | 66.44% |
| CYP3A4 substrate | + | 0.6839 | 68.39% |
| CYP2C9 substrate | + | 0.8409 | 84.09% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | + | 0.5371 | 53.71% |
| CYP2C9 inhibition | + | 0.5366 | 53.66% |
| CYP2C19 inhibition | + | 0.6404 | 64.04% |
| CYP2D6 inhibition | - | 0.9329 | 93.29% |
| CYP1A2 inhibition | + | 0.5134 | 51.34% |
| CYP2C8 inhibition | + | 0.6518 | 65.18% |
| CYP inhibitory promiscuity | - | 0.7962 | 79.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.7433 | 74.33% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9249 | 92.49% |
| Skin irritation | - | 0.7123 | 71.23% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7267 | 72.67% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7362 | 73.62% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8125 | 81.25% |
| Acute Oral Toxicity (c) | III | 0.5528 | 55.28% |
| Estrogen receptor binding | + | 0.7859 | 78.59% |
| Androgen receptor binding | + | 0.6164 | 61.64% |
| Thyroid receptor binding | + | 0.6251 | 62.51% |
| Glucocorticoid receptor binding | + | 0.8209 | 82.09% |
| Aromatase binding | + | 0.7295 | 72.95% |
| PPAR gamma | + | 0.6921 | 69.21% |
| Honey bee toxicity | - | 0.7273 | 72.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.41% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.30% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.47% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.86% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.36% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.72% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.06% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.98% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.69% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.19% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.05% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.01% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.79% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.53% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.44% | 92.94% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.60% | 83.57% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.00% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72547199 |
| LOTUS | LTS0011147 |
| wikiData | Q77382705 |