parazoanthine D
| Internal ID | ae000ae6-cb77-47ce-9cef-79fa4a1fcd7a |
| Taxonomy | Organoheterocyclic compounds > Azolidines > Imidazolidines > Hydantoins |
| IUPAC Name | 2-[3-[(4S)-1-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-2,5-dioxoimidazolidin-4-yl]propyl]guanidine |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C=CN2C(=O)C(NC2=O)CCCN=C(N)N)Br |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)/C=C/N2C(=O)[C@@H](NC2=O)CCCN=C(N)N)Br |
| InChI | InChI=1S/C16H20BrN5O3/c1-25-13-5-4-10(9-11(13)17)6-8-22-14(23)12(21-16(22)24)3-2-7-20-15(18)19/h4-6,8-9,12H,2-3,7H2,1H3,(H,21,24)(H4,18,19,20)/b8-6+/t12-/m0/s1 |
| InChI Key | IDTXABBXFKJBKU-WMADIVHISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H20BrN5O3 |
| Molecular Weight | 410.27 g/mol |
| Exact Mass | 409.07495 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEMBL1078181 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | - | 0.6413 | 64.13% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7050 | 70.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8635 | 86.35% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6044 | 60.44% |
| BSEP inhibitior | + | 0.6088 | 60.88% |
| P-glycoprotein inhibitior | - | 0.7471 | 74.71% |
| P-glycoprotein substrate | + | 0.5818 | 58.18% |
| CYP3A4 substrate | + | 0.5884 | 58.84% |
| CYP2C9 substrate | + | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.7691 | 76.91% |
| CYP3A4 inhibition | - | 0.5549 | 55.49% |
| CYP2C9 inhibition | - | 0.7691 | 76.91% |
| CYP2C19 inhibition | - | 0.5920 | 59.20% |
| CYP2D6 inhibition | - | 0.8769 | 87.69% |
| CYP1A2 inhibition | - | 0.5911 | 59.11% |
| CYP2C8 inhibition | + | 0.6308 | 63.08% |
| CYP inhibitory promiscuity | - | 0.6371 | 63.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7871 | 78.71% |
| Carcinogenicity (trinary) | Non-required | 0.5921 | 59.21% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9948 | 99.48% |
| Skin irritation | - | 0.7727 | 77.27% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7185 | 71.85% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5244 | 52.44% |
| skin sensitisation | - | 0.8445 | 84.45% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7712 | 77.12% |
| Acute Oral Toxicity (c) | III | 0.6297 | 62.97% |
| Estrogen receptor binding | + | 0.6452 | 64.52% |
| Androgen receptor binding | + | 0.6431 | 64.31% |
| Thyroid receptor binding | + | 0.6308 | 63.08% |
| Glucocorticoid receptor binding | - | 0.4712 | 47.12% |
| Aromatase binding | + | 0.7131 | 71.31% |
| PPAR gamma | + | 0.7329 | 73.29% |
| Honey bee toxicity | - | 0.9015 | 90.15% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6396 | 63.96% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.92% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.19% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.12% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.44% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.20% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.58% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.67% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.90% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.55% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.26% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.25% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.33% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.32% | 92.88% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.44% | 94.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.16% | 90.24% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 81.89% | 83.65% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.85% | 97.28% |
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 | 44482323 |
| LOTUS | LTS0032883 |
| wikiData | Q105111533 |