Arthpyrone H
| Internal ID | 9291c4b4-d758-40fe-b2bc-026f345daffe |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-[(1R,2S,3R,4S)-1,2,4-trihydroxy-3-methoxycyclohexyl]-1H-pyridin-2-one |
| SMILES (Canonical) | CC1CCC2C(C1)C=CC(C2C(=O)C3=C(C(=CNC3=O)C4(CCC(C(C4O)OC)O)O)O)C |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@H](C1)C=C[C@@H]([C@@H]2C(=O)C3=C(C(=CNC3=O)[C@@]4(CC[C@@H]([C@H]([C@@H]4O)OC)O)O)O)C |
| InChI | InChI=1S/C25H35NO7/c1-12-4-7-15-14(10-12)6-5-13(2)18(15)21(29)19-20(28)16(11-26-24(19)31)25(32)9-8-17(27)22(33-3)23(25)30/h5-6,11-15,17-18,22-23,27,30,32H,4,7-10H2,1-3H3,(H2,26,28,31)/t12-,13-,14-,15-,17-,18-,22+,23-,25+/m0/s1 |
| InChI Key | IZDYDGGWQJJTJL-UCHYQOOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H35NO7 |
| Molecular Weight | 461.50 g/mol |
| Exact Mass | 461.24135246 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9553 | 95.53% |
| Caco-2 | - | 0.7296 | 72.96% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6050 | 60.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8104 | 81.04% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8393 | 83.93% |
| BSEP inhibitior | - | 0.6114 | 61.14% |
| P-glycoprotein inhibitior | - | 0.5155 | 51.55% |
| P-glycoprotein substrate | + | 0.6103 | 61.03% |
| CYP3A4 substrate | + | 0.7124 | 71.24% |
| CYP2C9 substrate | + | 0.6030 | 60.30% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | - | 0.8263 | 82.63% |
| CYP2C9 inhibition | - | 0.8063 | 80.63% |
| CYP2C19 inhibition | - | 0.6826 | 68.26% |
| CYP2D6 inhibition | - | 0.9223 | 92.23% |
| CYP1A2 inhibition | + | 0.5813 | 58.13% |
| CYP2C8 inhibition | - | 0.5674 | 56.74% |
| CYP inhibitory promiscuity | - | 0.9170 | 91.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6227 | 62.27% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9509 | 95.09% |
| Skin irritation | - | 0.7604 | 76.04% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3857 | 38.57% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8662 | 86.62% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8868 | 88.68% |
| Acute Oral Toxicity (c) | III | 0.4192 | 41.92% |
| Estrogen receptor binding | + | 0.7586 | 75.86% |
| Androgen receptor binding | + | 0.7004 | 70.04% |
| Thyroid receptor binding | - | 0.5482 | 54.82% |
| Glucocorticoid receptor binding | + | 0.7587 | 75.87% |
| Aromatase binding | + | 0.6074 | 60.74% |
| PPAR gamma | - | 0.5316 | 53.16% |
| Honey bee toxicity | - | 0.7612 | 76.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9033 | 90.33% |
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 | 99.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.28% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.71% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.07% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.24% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.01% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.49% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.77% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.56% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.38% | 93.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.64% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.56% | 82.69% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.05% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.15% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.08% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.64% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.55% | 91.19% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.16% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.95% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.58% | 90.00% |
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 | 139590619 |
| LOTUS | LTS0145756 |
| wikiData | Q105123138 |