Herdmanine A
| Internal ID | fde70226-0c44-4847-bc8c-ea1e08c63f34 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives > Hippuric acids |
| IUPAC Name | (2R)-5-(diaminomethylideneamino)-2-[[4-(1H-indole-3-carbonyloxy)benzoyl]amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H23N5O5/c23-22(24)25-11-3-6-18(20(29)30)27-19(28)13-7-9-14(10-8-13)32-21(31)16-12-26-17-5-2-1-4-15(16)17/h1-2,4-5,7-10,12,18,26H,3,6,11H2,(H,27,28)(H,29,30)(H4,23,24,25)/t18-/m1/s1 |
| InChI Key | WFXCKNBSVBTDLA-GOSISDBHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H23N5O5 |
| Molecular Weight | 437.40 g/mol |
| Exact Mass | 437.16991885 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| Herdmanines A |
| CHEMBL1915722 |
| CHEBI:69266 |
| Q27137605 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8841 | 88.41% |
| Caco-2 | - | 0.8969 | 89.69% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7539 | 75.39% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.5609 | 56.09% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6606 | 66.06% |
| P-glycoprotein inhibitior | + | 0.6250 | 62.50% |
| P-glycoprotein substrate | + | 0.5630 | 56.30% |
| CYP3A4 substrate | + | 0.6614 | 66.14% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8588 | 85.88% |
| CYP3A4 inhibition | - | 0.7931 | 79.31% |
| CYP2C9 inhibition | - | 0.7619 | 76.19% |
| CYP2C19 inhibition | - | 0.7751 | 77.51% |
| CYP2D6 inhibition | - | 0.8805 | 88.05% |
| CYP1A2 inhibition | - | 0.6485 | 64.85% |
| CYP2C8 inhibition | + | 0.5737 | 57.37% |
| CYP inhibitory promiscuity | - | 0.8712 | 87.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5952 | 59.52% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9784 | 97.84% |
| Skin irritation | - | 0.8075 | 80.75% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7644 | 76.44% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5909 | 59.09% |
| skin sensitisation | - | 0.8703 | 87.03% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4542 | 45.42% |
| Acute Oral Toxicity (c) | III | 0.6047 | 60.47% |
| Estrogen receptor binding | + | 0.7447 | 74.47% |
| Androgen receptor binding | + | 0.8717 | 87.17% |
| Thyroid receptor binding | + | 0.6362 | 63.62% |
| Glucocorticoid receptor binding | + | 0.6939 | 69.39% |
| Aromatase binding | + | 0.5702 | 57.02% |
| PPAR gamma | + | 0.7633 | 76.33% |
| Honey bee toxicity | - | 0.8159 | 81.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.4820 | 48.20% |
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 | 98.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.45% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.38% | 90.17% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 93.72% | 82.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.92% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.09% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.78% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.69% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.62% | 92.67% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.06% | 87.67% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 87.93% | 93.81% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.69% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.57% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.41% | 87.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.44% | 85.31% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.52% | 81.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.42% | 97.09% |
| CHEMBL209 | P07477 | Trypsin I | 82.07% | 90.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.65% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.28% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.13% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.11% | 94.62% |
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 | 53493851 |
| LOTUS | LTS0146790 |
| wikiData | Q27137605 |