16-Hydroxyadipoyl-7-ADCA
| Internal ID | f6353376-eb91-4096-9ef7-c5e7a6557b1c |
| Taxonomy | Organoheterocyclic compounds > Lactams > Beta lactams > Cephalosporins |
| IUPAC Name | (6R,7R)-7-[(5-carboxy-5-hydroxypentanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| SMILES (Canonical) | CC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)O)SC1)C(=O)O |
| SMILES (Isomeric) | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(C(=O)O)O)SC1)C(=O)O |
| InChI | InChI=1S/C14H18N2O7S/c1-6-5-24-12-9(11(19)16(12)10(6)14(22)23)15-8(18)4-2-3-7(17)13(20)21/h7,9,12,17H,2-5H2,1H3,(H,15,18)(H,20,21)(H,22,23)/t7?,9-,12-/m1/s1 |
| InChI Key | RMLHKIIIPXZPPX-XTOKZYMASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18N2O7S |
| Molecular Weight | 358.37 g/mol |
| Exact Mass | 358.08347209 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.64 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| (6R,7R)-7-[(5-carboxy-5-hydroxypentanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5716 | 57.16% |
| Caco-2 | - | 0.8874 | 88.74% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6084 | 60.84% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8970 | 89.70% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9280 | 92.80% |
| P-glycoprotein inhibitior | - | 0.9048 | 90.48% |
| P-glycoprotein substrate | - | 0.7366 | 73.66% |
| CYP3A4 substrate | + | 0.5703 | 57.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.8971 | 89.71% |
| CYP2C9 inhibition | - | 0.8374 | 83.74% |
| CYP2C19 inhibition | - | 0.7964 | 79.64% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.8597 | 85.97% |
| CYP2C8 inhibition | - | 0.9383 | 93.83% |
| CYP inhibitory promiscuity | - | 0.9079 | 90.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5720 | 57.20% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9748 | 97.48% |
| Skin irritation | - | 0.7461 | 74.61% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6093 | 60.93% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.8058 | 80.58% |
| skin sensitisation | - | 0.8487 | 84.87% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.7958 | 79.58% |
| Acute Oral Toxicity (c) | III | 0.5263 | 52.63% |
| Estrogen receptor binding | - | 0.4869 | 48.69% |
| Androgen receptor binding | - | 0.8466 | 84.66% |
| Thyroid receptor binding | - | 0.5661 | 56.61% |
| Glucocorticoid receptor binding | - | 0.5217 | 52.17% |
| Aromatase binding | - | 0.6669 | 66.69% |
| PPAR gamma | - | 0.4885 | 48.85% |
| Honey bee toxicity | - | 0.9222 | 92.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.3996 | 39.96% |
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 | 97.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.06% | 93.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.33% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.05% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.73% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.39% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.21% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.75% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.69% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.44% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.80% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.66% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.73% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.37% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.06% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10428463 |
| LOTUS | LTS0256597 |
| wikiData | Q105240866 |