Rubrumazine C
| Internal ID | 751c9dc3-d657-4806-94f5-80d1e7f57772 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (3S,6S)-3-[[5-[(2S)-2,3-dihydroxy-3-methylbutyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)N1)CC2=C(NC3=C2C=C(C=C3)CC(C(C)(C)O)O)C(C)(C)C=C |
| SMILES (Isomeric) | C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C2C=C(C=C3)C[C@@H](C(C)(C)O)O)C(C)(C)C=C |
| InChI | InChI=1S/C24H33N3O4/c1-7-23(3,4)20-16(12-18-22(30)25-13(2)21(29)27-18)15-10-14(8-9-17(15)26-20)11-19(28)24(5,6)31/h7-10,13,18-19,26,28,31H,1,11-12H2,2-6H3,(H,25,30)(H,27,29)/t13-,18-,19-/m0/s1 |
| InChI Key | LRRYXTKTIYROOY-AGRHKRQWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H33N3O4 |
| Molecular Weight | 427.50 g/mol |
| Exact Mass | 427.24710654 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| 1667747-17-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9424 | 94.24% |
| Caco-2 | - | 0.8361 | 83.61% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5789 | 57.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8032 | 80.32% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8650 | 86.50% |
| P-glycoprotein inhibitior | - | 0.6339 | 63.39% |
| P-glycoprotein substrate | + | 0.6531 | 65.31% |
| CYP3A4 substrate | + | 0.6247 | 62.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8263 | 82.63% |
| CYP3A4 inhibition | - | 0.7964 | 79.64% |
| CYP2C9 inhibition | - | 0.8056 | 80.56% |
| CYP2C19 inhibition | - | 0.7858 | 78.58% |
| CYP2D6 inhibition | - | 0.8673 | 86.73% |
| CYP1A2 inhibition | - | 0.7688 | 76.88% |
| CYP2C8 inhibition | + | 0.6248 | 62.48% |
| CYP inhibitory promiscuity | - | 0.6486 | 64.86% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5722 | 57.22% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9803 | 98.03% |
| Skin irritation | - | 0.7709 | 77.09% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7233 | 72.33% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9114 | 91.14% |
| Acute Oral Toxicity (c) | III | 0.5512 | 55.12% |
| Estrogen receptor binding | + | 0.5903 | 59.03% |
| Androgen receptor binding | + | 0.6349 | 63.49% |
| Thyroid receptor binding | + | 0.6734 | 67.34% |
| Glucocorticoid receptor binding | + | 0.5741 | 57.41% |
| Aromatase binding | + | 0.5644 | 56.44% |
| PPAR gamma | + | 0.7691 | 76.91% |
| Honey bee toxicity | - | 0.8265 | 82.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8789 | 87.89% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.14% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.86% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.95% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.84% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.41% | 92.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.26% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.79% | 97.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.28% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.64% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.02% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.38% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.76% | 99.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.29% | 85.31% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.26% | 83.82% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.50% | 91.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.23% | 96.90% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.11% | 97.29% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.96% | 98.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.27% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586881 |
| LOTUS | LTS0038549 |
| wikiData | Q77516741 |