Nostosin C
| Internal ID | 18d7c2d4-3807-4c0e-ad8e-988f41e2dc2a |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (2S,3S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H35N5O4/c1-3-15(2)20(21(31)26-17(14-28)7-5-13-25-22(23)24)27-19(30)8-4-6-16-9-11-18(29)12-10-16/h9-12,14-15,17,20,29H,3-8,13H2,1-2H3,(H,26,31)(H,27,30)(H4,23,24,25)/t15-,17-,20-/m0/s1 |
| InChI Key | QJGKRJNQRBRVMM-KNBMTAEXSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H35N5O4 |
| Molecular Weight | 433.50 g/mol |
| Exact Mass | 433.26890461 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| DTXSID501103143 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9413 | 94.13% |
| Caco-2 | - | 0.8198 | 81.98% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8160 | 81.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8556 | 85.56% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8175 | 81.75% |
| P-glycoprotein inhibitior | + | 0.7003 | 70.03% |
| P-glycoprotein substrate | + | 0.8620 | 86.20% |
| CYP3A4 substrate | + | 0.5940 | 59.40% |
| CYP2C9 substrate | - | 0.5852 | 58.52% |
| CYP2D6 substrate | - | 0.7959 | 79.59% |
| CYP3A4 inhibition | - | 0.8920 | 89.20% |
| CYP2C9 inhibition | - | 0.8491 | 84.91% |
| CYP2C19 inhibition | - | 0.7330 | 73.30% |
| CYP2D6 inhibition | - | 0.8782 | 87.82% |
| CYP1A2 inhibition | - | 0.8528 | 85.28% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9804 | 98.04% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7611 | 76.11% |
| Carcinogenicity (trinary) | Non-required | 0.6734 | 67.34% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9806 | 98.06% |
| Skin irritation | - | 0.7979 | 79.79% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6718 | 67.18% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8617 | 86.17% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6935 | 69.35% |
| Estrogen receptor binding | + | 0.6740 | 67.40% |
| Androgen receptor binding | - | 0.5099 | 50.99% |
| Thyroid receptor binding | - | 0.4885 | 48.85% |
| Glucocorticoid receptor binding | + | 0.6070 | 60.70% |
| Aromatase binding | - | 0.5700 | 57.00% |
| PPAR gamma | + | 0.5747 | 57.47% |
| Honey bee toxicity | - | 0.8706 | 87.06% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.5477 | 54.77% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.33% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.37% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.35% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.82% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.55% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.49% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.30% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.12% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.22% | 90.24% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.07% | 97.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.34% | 98.75% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.86% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.59% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.31% | 93.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.67% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.85% | 94.73% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.49% | 94.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.11% | 89.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.90% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.50% | 96.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.94% | 96.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.01% | 97.29% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.90% | 90.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.89% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.78% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.62% | 96.37% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.97% | 95.00% |
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 | 146683694 |
| LOTUS | LTS0241396 |
| wikiData | Q105222646 |