Massadine
| Internal ID | ec2b5bc7-76c1-4589-ade9-dfae3adff43b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24Br4N10O5/c23-7-1-9(31-13(7)25)15(38)29-3-5-6(4-30-16(39)10-2-8(24)14(26)32-10)12(37)21-11(5)22(40)18(34-20(28)36-22)41-17(21)33-19(27)35-21/h1-2,5-6,11-12,17-18,31-32,37,40H,3-4H2,(H,29,38)(H,30,39)(H3,27,33,35)(H3,28,34,36)/t5-,6-,11+,12+,17+,18-,21+,22-/m1/s1 |
| InChI Key | MJHZRZBAUGHJOJ-RVJSRHHYSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C22H24Br4N10O5 |
| Molecular Weight | 828.10 g/mol |
| Exact Mass | 827.86237 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.28 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 6 |
| CHEBI:73199 |
| Q27140367 |
| 4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6722 | 67.22% |
| Caco-2 | - | 0.8550 | 85.50% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.2987 | 29.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9026 | 90.26% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.6846 | 68.46% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8232 | 82.32% |
| P-glycoprotein inhibitior | + | 0.6375 | 63.75% |
| P-glycoprotein substrate | + | 0.5456 | 54.56% |
| CYP3A4 substrate | + | 0.6266 | 62.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8219 | 82.19% |
| CYP3A4 inhibition | - | 0.8628 | 86.28% |
| CYP2C9 inhibition | - | 0.8199 | 81.99% |
| CYP2C19 inhibition | - | 0.7637 | 76.37% |
| CYP2D6 inhibition | - | 0.8708 | 87.08% |
| CYP1A2 inhibition | - | 0.7255 | 72.55% |
| CYP2C8 inhibition | + | 0.4777 | 47.77% |
| CYP inhibitory promiscuity | - | 0.9410 | 94.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8161 | 81.61% |
| Carcinogenicity (trinary) | Non-required | 0.5651 | 56.51% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9255 | 92.55% |
| Skin irritation | - | 0.7591 | 75.91% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4460 | 44.60% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8081 | 80.81% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7432 | 74.32% |
| Acute Oral Toxicity (c) | III | 0.5588 | 55.88% |
| Estrogen receptor binding | + | 0.7169 | 71.69% |
| Androgen receptor binding | + | 0.7009 | 70.09% |
| Thyroid receptor binding | + | 0.5836 | 58.36% |
| Glucocorticoid receptor binding | + | 0.6065 | 60.65% |
| Aromatase binding | + | 0.6553 | 65.53% |
| PPAR gamma | + | 0.6978 | 69.78% |
| Honey bee toxicity | - | 0.8269 | 82.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4450 | 44.50% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.08% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.79% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.54% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.50% | 81.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.80% | 89.34% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.78% | 89.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.73% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.63% | 97.28% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.97% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.79% | 95.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.73% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.22% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.13% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.83% | 85.30% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.28% | 95.50% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 80.20% | 90.48% |
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 | 10953212 |
| LOTUS | LTS0021438 |
| wikiData | Q27140367 |