Pyripyropene N
| Internal ID | c1bbbf22-68f2-4b50-b2fc-5c345051524c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids |
| IUPAC Name | [(1S,2S,5S,6R,7R,10R,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H39NO8/c1-6-23(33)37-17-30(4)21-10-13-31(5)27(29(21,3)12-11-22(30)39-24(34)7-2)26(35)25-20(40-31)15-19(38-28(25)36)18-9-8-14-32-16-18/h8-9,14-16,21-22,26-27,35H,6-7,10-13,17H2,1-5H3/t21-,22+,26+,27-,29+,30+,31-/m1/s1 |
| InChI Key | JXQHKJNUBWQYRK-VDRJQMDKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H39NO8 |
| Molecular Weight | 553.60 g/mol |
| Exact Mass | 553.26756720 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| [(1S,2S,5S,6R,7R,10R,18R)-18-Hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl propanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9483 | 94.83% |
| Caco-2 | - | 0.7839 | 78.39% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8530 | 85.30% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.8854 | 88.54% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8065 | 80.65% |
| P-glycoprotein substrate | + | 0.5312 | 53.12% |
| CYP3A4 substrate | + | 0.7066 | 70.66% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8451 | 84.51% |
| CYP3A4 inhibition | - | 0.5317 | 53.17% |
| CYP2C9 inhibition | - | 0.7580 | 75.80% |
| CYP2C19 inhibition | - | 0.6644 | 66.44% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.6069 | 60.69% |
| CYP2C8 inhibition | + | 0.8891 | 88.91% |
| CYP inhibitory promiscuity | + | 0.5201 | 52.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6621 | 66.21% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9303 | 93.03% |
| Skin irritation | - | 0.8565 | 85.65% |
| Skin corrosion | - | 0.9620 | 96.20% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7967 | 79.67% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5827 | 58.27% |
| skin sensitisation | - | 0.9177 | 91.77% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.9107 | 91.07% |
| Acute Oral Toxicity (c) | III | 0.4792 | 47.92% |
| Estrogen receptor binding | + | 0.8815 | 88.15% |
| Androgen receptor binding | + | 0.6856 | 68.56% |
| Thyroid receptor binding | + | 0.6231 | 62.31% |
| Glucocorticoid receptor binding | + | 0.7764 | 77.64% |
| Aromatase binding | + | 0.7806 | 78.06% |
| PPAR gamma | + | 0.7077 | 70.77% |
| Honey bee toxicity | - | 0.7951 | 79.51% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 |
|---|---|---|---|---|
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.04% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.00% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.05% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.42% | 85.30% |
| CHEMBL4465 | O75908 | Acyl coenzyme A:cholesterol acyltransferase 2 | 92.36% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.63% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.15% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.53% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.87% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.64% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.15% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.50% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.67% | 96.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.63% | 88.42% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 85.15% | 87.50% |
| CHEMBL5028 | O14672 | ADAM10 | 84.50% | 97.50% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.96% | 88.84% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.71% | 99.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.86% | 81.11% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.12% | 97.53% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.81% | 95.71% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.90% | 96.47% |
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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| There are no matching plants. |
| PubChem | 10602812 |
| LOTUS | LTS0085861 |
| wikiData | Q104964067 |