Cordypyridone D
| Internal ID | 3f28c9b1-625c-4a3f-997c-d60df182bf93 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines |
| IUPAC Name | (6S,6aR,8S,9S,10R,10aR)-9-hydroxy-2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one |
| SMILES (Canonical) | CC1CC2(C(OC3=C(C2C(C1O)C)C(=O)N(C=C3)OC)C)C |
| SMILES (Isomeric) | C[C@H]1C[C@]2([C@@H](OC3=C([C@@H]2[C@H]([C@H]1O)C)C(=O)N(C=C3)OC)C)C |
| InChI | InChI=1S/C17H25NO4/c1-9-8-17(4)11(3)22-12-6-7-18(21-5)16(20)13(12)14(17)10(2)15(9)19/h6-7,9-11,14-15,19H,8H2,1-5H3/t9-,10+,11-,14-,15-,17-/m0/s1 |
| InChI Key | MQGVAUZSLCHPHW-SXVPISRNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H25NO4 |
| Molecular Weight | 307.40 g/mol |
| Exact Mass | 307.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 59.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (6S,6aR,8S,9S,10R,10aR)-9-hydroxy-2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9664 | 96.64% |
| Caco-2 | + | 0.8067 | 80.67% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.3451 | 34.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8694 | 86.94% |
| P-glycoprotein inhibitior | - | 0.7897 | 78.97% |
| P-glycoprotein substrate | - | 0.7441 | 74.41% |
| CYP3A4 substrate | + | 0.6387 | 63.87% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8053 | 80.53% |
| CYP3A4 inhibition | - | 0.7805 | 78.05% |
| CYP2C9 inhibition | - | 0.7589 | 75.89% |
| CYP2C19 inhibition | - | 0.6068 | 60.68% |
| CYP2D6 inhibition | - | 0.8892 | 88.92% |
| CYP1A2 inhibition | - | 0.6352 | 63.52% |
| CYP2C8 inhibition | - | 0.8709 | 87.09% |
| CYP inhibitory promiscuity | - | 0.8146 | 81.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5065 | 50.65% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9650 | 96.50% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6094 | 60.94% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5356 | 53.56% |
| skin sensitisation | - | 0.8430 | 84.30% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5308 | 53.08% |
| Acute Oral Toxicity (c) | III | 0.5624 | 56.24% |
| Estrogen receptor binding | + | 0.6415 | 64.15% |
| Androgen receptor binding | + | 0.6579 | 65.79% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4913 | 49.13% |
| Aromatase binding | - | 0.5666 | 56.66% |
| PPAR gamma | - | 0.5688 | 56.88% |
| Honey bee toxicity | - | 0.7505 | 75.05% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7636 | 76.36% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.55% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.33% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.39% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.26% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.08% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.73% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.32% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.16% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.95% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.08% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.52% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.89% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.01% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11088118 |
| LOTUS | LTS0029190 |
| wikiData | Q75063183 |