Rubrumazine B
| Internal ID | f24aef12-0006-4cc5-a164-8ac82cb5ea27 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3Z,6S)-3-[[7-[(2S)-2,3-dihydroxy-3-methylbutyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione |
| SMILES (Canonical) | CC1C(=O)NC(=CC2=C(NC3=C(C=CC=C23)CC(C(C)(C)O)O)C(C)(C)C=C)C(=O)N1 |
| SMILES (Isomeric) | C[C@H]1C(=O)N/C(=C\C2=C(NC3=C(C=CC=C23)C[C@@H](C(C)(C)O)O)C(C)(C)C=C)/C(=O)N1 |
| InChI | InChI=1S/C24H31N3O4/c1-7-23(3,4)20-16(12-17-22(30)25-13(2)21(29)26-17)15-10-8-9-14(19(15)27-20)11-18(28)24(5,6)31/h7-10,12-13,18,27-28,31H,1,11H2,2-6H3,(H,25,30)(H,26,29)/b17-12-/t13-,18-/m0/s1 |
| InChI Key | BGZGVRPXCLBHLM-NRXXELKWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H31N3O4 |
| Molecular Weight | 425.50 g/mol |
| Exact Mass | 425.23145648 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| CHEMBL3417728 |
| 1667747-16-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9721 | 97.21% |
| Caco-2 | - | 0.7555 | 75.55% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6734 | 67.34% |
| OATP2B1 inhibitior | - | 0.5708 | 57.08% |
| OATP1B1 inhibitior | + | 0.8697 | 86.97% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8605 | 86.05% |
| P-glycoprotein inhibitior | - | 0.5988 | 59.88% |
| P-glycoprotein substrate | + | 0.5753 | 57.53% |
| CYP3A4 substrate | + | 0.6517 | 65.17% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.7302 | 73.02% |
| CYP2C9 inhibition | - | 0.6776 | 67.76% |
| CYP2C19 inhibition | - | 0.7164 | 71.64% |
| CYP2D6 inhibition | - | 0.8417 | 84.17% |
| CYP1A2 inhibition | - | 0.6010 | 60.10% |
| CYP2C8 inhibition | + | 0.5414 | 54.14% |
| CYP inhibitory promiscuity | - | 0.5508 | 55.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5954 | 59.54% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9674 | 96.74% |
| Skin irritation | - | 0.7734 | 77.34% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6424 | 64.24% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5962 | 59.62% |
| skin sensitisation | - | 0.8332 | 83.32% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7638 | 76.38% |
| Acute Oral Toxicity (c) | III | 0.5787 | 57.87% |
| Estrogen receptor binding | + | 0.7015 | 70.15% |
| Androgen receptor binding | + | 0.7608 | 76.08% |
| Thyroid receptor binding | + | 0.7055 | 70.55% |
| Glucocorticoid receptor binding | + | 0.6055 | 60.55% |
| Aromatase binding | + | 0.5592 | 55.92% |
| PPAR gamma | + | 0.8261 | 82.61% |
| Honey bee toxicity | - | 0.7156 | 71.56% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9045 | 90.45% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.54% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.75% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.74% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.57% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 94.84% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.90% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.88% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.72% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.00% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.39% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.56% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.67% | 91.49% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.06% | 85.31% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.50% | 93.31% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.58% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.50% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.12% | 98.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.85% | 94.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.11% | 93.56% |
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 | 118734972 |
| LOTUS | LTS0258610 |
| wikiData | Q77511444 |