Geralcin C
| Internal ID | 750cfede-7a11-4f11-983b-bfd7da54ff73 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Serine and derivatives |
| IUPAC Name | [1-[acetamido-[(Z)-hex-1-enyl]amino]-3-hydroxy-1-oxopropan-2-yl]imino-hexyl-oxidoazanium |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H32N4O4/c1-4-6-8-10-12-20(18-15(3)23)17(24)16(14-22)19-21(25)13-11-9-7-5-2/h10,12,16,22H,4-9,11,13-14H2,1-3H3,(H,18,23)/b12-10-,21-19? |
| InChI Key | CRCUMKBKBUHXCF-BCWZUCGLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H32N4O4 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.24235551 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| CHEMBL2332418 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6379 | 63.79% |
| Caco-2 | - | 0.6808 | 68.08% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6227 | 62.27% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8498 | 84.98% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6890 | 68.90% |
| P-glycoprotein inhibitior | - | 0.7295 | 72.95% |
| P-glycoprotein substrate | - | 0.6152 | 61.52% |
| CYP3A4 substrate | + | 0.5714 | 57.14% |
| CYP2C9 substrate | - | 0.8049 | 80.49% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.8285 | 82.85% |
| CYP2C9 inhibition | - | 0.7546 | 75.46% |
| CYP2C19 inhibition | - | 0.7184 | 71.84% |
| CYP2D6 inhibition | - | 0.8740 | 87.40% |
| CYP1A2 inhibition | - | 0.8187 | 81.87% |
| CYP2C8 inhibition | - | 0.7044 | 70.44% |
| CYP inhibitory promiscuity | - | 0.9479 | 94.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Danger | 0.4625 | 46.25% |
| Eye corrosion | - | 0.9727 | 97.27% |
| Eye irritation | - | 0.9284 | 92.84% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9236 | 92.36% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4372 | 43.72% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5031 | 50.31% |
| skin sensitisation | - | 0.8244 | 82.44% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5773 | 57.73% |
| Acute Oral Toxicity (c) | III | 0.6525 | 65.25% |
| Estrogen receptor binding | - | 0.5766 | 57.66% |
| Androgen receptor binding | + | 0.5971 | 59.71% |
| Thyroid receptor binding | + | 0.5520 | 55.20% |
| Glucocorticoid receptor binding | - | 0.7235 | 72.35% |
| Aromatase binding | + | 0.5381 | 53.81% |
| PPAR gamma | + | 0.5716 | 57.16% |
| Honey bee toxicity | - | 0.8999 | 89.99% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6179 | 61.79% |
| Fish aquatic toxicity | + | 0.8763 | 87.63% |
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 | 97.46% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.24% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.73% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.17% | 92.86% |
| CHEMBL240 | Q12809 | HERG | 91.37% | 89.76% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.31% | 92.88% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.08% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.71% | 91.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.84% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.73% | 92.08% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.45% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.25% | 89.34% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.31% | 91.24% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.51% | 92.12% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.93% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.82% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.40% | 91.19% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.90% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.85% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.38% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71577241 |
| LOTUS | LTS0156966 |
| wikiData | Q77521757 |