Pyripyropene Q
| Internal ID | 6f68e542-2226-463b-b032-77844c2c0a69 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids |
| IUPAC Name | [(1S,2S,5S,6R,7R,10R,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-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) | CCC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)C(C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)C |
| SMILES (Isomeric) | CCC(=O)OC[C@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)C)C)[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)C |
| InChI | InChI=1S/C30H37NO8/c1-6-23(33)36-16-29(4)21-9-12-30(5)26(28(21,3)11-10-22(29)37-17(2)32)25(34)24-20(39-30)14-19(38-27(24)35)18-8-7-13-31-15-18/h7-8,13-15,21-22,25-26,34H,6,9-12,16H2,1-5H3/t21-,22+,25+,26-,28+,29+,30-/m1/s1 |
| InChI Key | LEDIGZYYICRNSS-JFNWYRHFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H37NO8 |
| Molecular Weight | 539.60 g/mol |
| Exact Mass | 539.25191714 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| [(1S,2S,5S,6R,7R,10R,18R)-5-Acetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-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 | - | 0.7637 | 76.37% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8530 | 85.30% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.8854 | 88.54% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9973 | 99.73% |
| P-glycoprotein inhibitior | + | 0.8083 | 80.83% |
| P-glycoprotein substrate | + | 0.5410 | 54.10% |
| CYP3A4 substrate | + | 0.7045 | 70.45% |
| 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 | + | 0.8849 | 88.49% |
| 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 | - | 0.9281 | 92.81% |
| Skin irritation | - | 0.8565 | 85.65% |
| Skin corrosion | - | 0.9620 | 96.20% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8320 | 83.20% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5952 | 59.52% |
| skin sensitisation | - | 0.9177 | 91.77% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8645 | 86.45% |
| Acute Oral Toxicity (c) | III | 0.4792 | 47.92% |
| Estrogen receptor binding | + | 0.8728 | 87.28% |
| Androgen receptor binding | + | 0.6788 | 67.88% |
| Thyroid receptor binding | + | 0.6055 | 60.55% |
| Glucocorticoid receptor binding | + | 0.7861 | 78.61% |
| Aromatase binding | + | 0.7770 | 77.70% |
| PPAR gamma | + | 0.7249 | 72.49% |
| Honey bee toxicity | - | 0.7807 | 78.07% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.11% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.80% | 89.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.78% | 85.30% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.89% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.92% | 94.45% |
| CHEMBL4465 | O75908 | Acyl coenzyme A:cholesterol acyltransferase 2 | 93.53% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.20% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.82% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.21% | 81.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.92% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.72% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.39% | 95.89% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.51% | 97.53% |
| CHEMBL5028 | O14672 | ADAM10 | 85.31% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.23% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.86% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.00% | 85.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.54% | 96.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.06% | 88.84% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.71% | 99.17% |
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 | 11800575 |
| LOTUS | LTS0115739 |
| wikiData | Q77496843 |