Arthpyrone A
| Internal ID | cd8dc6a4-f58d-4d57-a0c2-31abb870a1b2 |
| Taxonomy | Organoheterocyclic compounds > Pyranopyridines |
| IUPAC Name | (1S,9S,10S,13S)-6-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-1,4,10,13-tetrahydroxy-8-oxa-4-azatricyclo[7.3.1.02,7]trideca-2,6-dien-5-one |
| SMILES (Canonical) | CC1CCC2C(C1)C=CC(C2C(=O)C3=C4C(=CN(C3=O)O)C5(CCC(C(C5O)O4)O)O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@@H](C1)C=C[C@H]([C@H]2C(=O)C3=C4C(=CN(C3=O)O)[C@]5(CC[C@@H]([C@@H]([C@@H]5O)O4)O)O)C |
| InChI | InChI=1S/C24H31NO7/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)19(27)18-20-15(10-25(31)23(18)29)24(30)8-7-16(26)21(32-20)22(24)28/h4-5,10-14,16-17,21-22,26,28,30-31H,3,6-9H2,1-2H3/t11-,12-,13-,14-,16+,17-,21+,22+,24+/m1/s1 |
| InChI Key | XFLQCMDKBYZBJL-XFDICZTPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H31NO7 |
| Molecular Weight | 445.50 g/mol |
| Exact Mass | 445.21005233 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| Arthpyrone A |
| BDBM50548690 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8591 | 85.91% |
| Caco-2 | - | 0.7523 | 75.23% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5147 | 51.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8351 | 83.51% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7930 | 79.30% |
| BSEP inhibitior | - | 0.7090 | 70.90% |
| P-glycoprotein inhibitior | - | 0.5902 | 59.02% |
| P-glycoprotein substrate | + | 0.5428 | 54.28% |
| CYP3A4 substrate | + | 0.6986 | 69.86% |
| CYP2C9 substrate | + | 0.6014 | 60.14% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.7617 | 76.17% |
| CYP2C9 inhibition | - | 0.7879 | 78.79% |
| CYP2C19 inhibition | - | 0.7097 | 70.97% |
| CYP2D6 inhibition | - | 0.8960 | 89.60% |
| CYP1A2 inhibition | - | 0.6269 | 62.69% |
| CYP2C8 inhibition | - | 0.6363 | 63.63% |
| CYP inhibitory promiscuity | - | 0.8924 | 89.24% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5003 | 50.03% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.9618 | 96.18% |
| Skin irritation | - | 0.7632 | 76.32% |
| Skin corrosion | - | 0.9189 | 91.89% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4276 | 42.76% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8234 | 82.34% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6960 | 69.60% |
| Acute Oral Toxicity (c) | III | 0.5727 | 57.27% |
| Estrogen receptor binding | + | 0.7455 | 74.55% |
| Androgen receptor binding | + | 0.7324 | 73.24% |
| Thyroid receptor binding | - | 0.5510 | 55.10% |
| Glucocorticoid receptor binding | + | 0.7855 | 78.55% |
| Aromatase binding | + | 0.5761 | 57.61% |
| PPAR gamma | + | 0.6140 | 61.40% |
| Honey bee toxicity | - | 0.7964 | 79.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9502 | 95.02% |
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 | 97.94% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.64% | 89.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 90.17% | 98.46% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.39% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.60% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.41% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.21% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.57% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.45% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.67% | 99.23% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.45% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.88% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122225500 |
| LOTUS | LTS0014591 |
| wikiData | Q77279876 |