Hyalachelin A
| Internal ID | 734926c2-2a8a-477a-a5b8-5b842a0bf9ea |
| Taxonomy | Organoheterocyclic compounds > Tetrahydroisoquinolines > 4-phenyltetrahydroisoquinolines |
| IUPAC Name | (3S,4R)-2-[(2S)-1-amino-6-[(2,3-dihydroxybenzoyl)amino]hexan-2-yl]-3,7,8-trihydroxy-4-(4-hydroxyphenyl)-1-oxo-4H-isoquinoline-3-carboxylic acid |
| SMILES (Canonical) | C1=CC(=C(C(=C1)O)O)C(=O)NCCCCC(CN)N2C(=O)C3=C(C=CC(=C3O)O)C(C2(C(=O)O)O)C4=CC=C(C=C4)O |
| SMILES (Isomeric) | C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CN)N2C(=O)C3=C(C=CC(=C3O)O)[C@H]([C@@]2(C(=O)O)O)C4=CC=C(C=C4)O |
| InChI | InChI=1S/C29H31N3O10/c30-14-16(4-1-2-13-31-26(38)19-5-3-6-20(34)24(19)36)32-27(39)22-18(11-12-21(35)25(22)37)23(29(32,42)28(40)41)15-7-9-17(33)10-8-15/h3,5-12,16,23,33-37,42H,1-2,4,13-14,30H2,(H,31,38)(H,40,41)/t16-,23+,29-/m0/s1 |
| InChI Key | UNBMTWACBONEOH-JVXONFNOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H31N3O10 |
| Molecular Weight | 581.60 g/mol |
| Exact Mass | 581.20094419 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7478 | 74.78% |
| Caco-2 | - | 0.8984 | 89.84% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Nucleus | 0.5468 | 54.68% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.8975 | 89.75% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9287 | 92.87% |
| BSEP inhibitior | + | 0.9107 | 91.07% |
| P-glycoprotein inhibitior | + | 0.6801 | 68.01% |
| P-glycoprotein substrate | + | 0.8782 | 87.82% |
| CYP3A4 substrate | + | 0.6650 | 66.50% |
| 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 | + | 0.6462 | 64.62% |
| CYP inhibitory promiscuity | - | 0.9395 | 93.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6782 | 67.82% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9428 | 94.28% |
| 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 | - | 0.4040 | 40.40% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5493 | 54.93% |
| skin sensitisation | - | 0.8845 | 88.45% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7605 | 76.05% |
| Acute Oral Toxicity (c) | III | 0.5902 | 59.02% |
| Estrogen receptor binding | + | 0.7457 | 74.57% |
| Androgen receptor binding | + | 0.8267 | 82.67% |
| Thyroid receptor binding | - | 0.5161 | 51.61% |
| Glucocorticoid receptor binding | + | 0.5733 | 57.33% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6597 | 65.97% |
| Honey bee toxicity | - | 0.8887 | 88.87% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| 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 | 99.05% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.53% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.19% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.89% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.44% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.88% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.53% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.87% | 94.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.61% | 100.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 87.32% | 95.52% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.48% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.10% | 99.15% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.32% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.07% | 94.01% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.03% | 96.38% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.71% | 85.83% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.33% | 98.75% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.23% | 96.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.01% | 93.04% |
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 | 102362760 |
| LOTUS | LTS0189137 |
| wikiData | Q77483756 |