2-[1-amino-6-[(2,3-dihydroxybenzoyl)amino]hexan-2-yl]-3,7,8-trihydroxy-1-oxo-4-phenyl-4H-isoquinoline-3-carboxylic acid
| Internal ID | 331e6e7f-c400-4993-b986-55fd8cff5f6f |
| Taxonomy | Organoheterocyclic compounds > Tetrahydroisoquinolines > 4-phenyltetrahydroisoquinolines |
| IUPAC Name | 2-[1-amino-6-[(2,3-dihydroxybenzoyl)amino]hexan-2-yl]-3,7,8-trihydroxy-1-oxo-4-phenyl-4H-isoquinoline-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H31N3O9/c30-15-17(9-4-5-14-31-26(37)19-10-6-11-20(33)24(19)35)32-27(38)22-18(12-13-21(34)25(22)36)23(29(32,41)28(39)40)16-7-2-1-3-8-16/h1-3,6-8,10-13,17,23,33-36,41H,4-5,9,14-15,30H2,(H,31,37)(H,39,40) |
| InChI Key | PGNXOSZDRBGVKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H31N3O9 |
| Molecular Weight | 565.60 g/mol |
| Exact Mass | 565.20602957 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[1-amino-6-[(2,3-dihydroxybenzoyl)amino]hexan-2-yl]-3,7,8-trihydroxy-1-oxo-4-phenyl-4H-isoquinoline-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a8b2f6c0-80f2-11ee-ab0c-7b4e65af100c.jpg "2D Structure of 2-[1-amino-6-[(2,3-dihydroxybenzoyl)amino]hexan-2-yl]-3,7,8-trihydroxy-1-oxo-4-phenyl-4H-isoquinoline-3-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7478 | 74.78% |
| Caco-2 | - | 0.9050 | 90.50% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.5468 | 54.68% |
| OATP2B1 inhibitior | - | 0.7172 | 71.72% |
| OATP1B1 inhibitior | + | 0.9116 | 91.16% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9287 | 92.87% |
| BSEP inhibitior | + | 0.9313 | 93.13% |
| P-glycoprotein inhibitior | + | 0.6854 | 68.54% |
| P-glycoprotein substrate | + | 0.8779 | 87.79% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 0.7955 | 79.55% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | - | 0.8180 | 81.80% |
| CYP2C9 inhibition | - | 0.8917 | 89.17% |
| CYP2C19 inhibition | - | 0.8662 | 86.62% |
| CYP2D6 inhibition | - | 0.8105 | 81.05% |
| CYP1A2 inhibition | - | 0.7733 | 77.33% |
| CYP2C8 inhibition | + | 0.6053 | 60.53% |
| CYP inhibitory promiscuity | - | 0.9395 | 93.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6782 | 67.82% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9628 | 96.28% |
| Skin irritation | - | 0.7629 | 76.29% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4756 | 47.56% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5316 | 53.16% |
| skin sensitisation | - | 0.8845 | 88.45% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7942 | 79.42% |
| Acute Oral Toxicity (c) | III | 0.5902 | 59.02% |
| Estrogen receptor binding | + | 0.7661 | 76.61% |
| Androgen receptor binding | + | 0.8017 | 80.17% |
| Thyroid receptor binding | - | 0.5160 | 51.60% |
| Glucocorticoid receptor binding | + | 0.5723 | 57.23% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6220 | 62.20% |
| Honey bee toxicity | - | 0.9016 | 90.16% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.6734 | 67.34% |
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 | 99.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.26% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.61% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.37% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.80% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.90% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.87% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.29% | 93.56% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 85.96% | 95.52% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.49% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.61% | 91.19% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 84.38% | 85.83% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.37% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.27% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.94% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.52% | 93.04% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.21% | 99.15% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.42% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163062383 |
| LOTUS | LTS0071438 |
| wikiData | Q104194685 |