Spiroindimicin E
| Internal ID | 92ec7b44-aade-402a-9131-7f241647ed53 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | methyl 5-chloro-1-methylspiro[2H-indole-3,10'-8,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11,14-hexaene]-12'-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H18ClN3O2/c1-27-11-23(15-9-12(24)7-8-17(15)27)19-14(10-25-20(19)22(28)29-2)18-13-5-3-4-6-16(13)26-21(18)23/h3-10,25-26H,11H2,1-2H3 |
| InChI Key | AZUBVRJPMVTXFI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H18ClN3O2 |
| Molecular Weight | 403.90 g/mol |
| Exact Mass | 403.1087545 g/mol |
| Topological Polar Surface Area (TPSA) | 61.10 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | + | 0.6608 | 66.08% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5070 | 50.70% |
| OATP2B1 inhibitior | - | 0.8416 | 84.16% |
| OATP1B1 inhibitior | + | 0.8406 | 84.06% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8980 | 89.80% |
| P-glycoprotein inhibitior | + | 0.7876 | 78.76% |
| P-glycoprotein substrate | + | 0.5348 | 53.48% |
| CYP3A4 substrate | + | 0.7514 | 75.14% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7725 | 77.25% |
| CYP3A4 inhibition | + | 0.8257 | 82.57% |
| CYP2C9 inhibition | + | 0.5354 | 53.54% |
| CYP2C19 inhibition | + | 0.6545 | 65.45% |
| CYP2D6 inhibition | - | 0.6362 | 63.62% |
| CYP1A2 inhibition | + | 0.7592 | 75.92% |
| CYP2C8 inhibition | + | 0.7200 | 72.00% |
| CYP inhibitory promiscuity | + | 0.9390 | 93.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5545 | 55.45% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9853 | 98.53% |
| Skin irritation | - | 0.8041 | 80.41% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3669 | 36.69% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8541 | 85.41% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5103 | 51.03% |
| Acute Oral Toxicity (c) | III | 0.4910 | 49.10% |
| Estrogen receptor binding | + | 0.8541 | 85.41% |
| Androgen receptor binding | + | 0.7144 | 71.44% |
| Thyroid receptor binding | + | 0.7466 | 74.66% |
| Glucocorticoid receptor binding | + | 0.8275 | 82.75% |
| Aromatase binding | + | 0.6674 | 66.74% |
| PPAR gamma | + | 0.8494 | 84.94% |
| Honey bee toxicity | - | 0.8754 | 87.54% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9689 | 96.89% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.74% | 89.76% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.55% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.30% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.01% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 94.92% | 92.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.90% | 90.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 93.06% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.86% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.12% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.95% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.87% | 86.92% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.71% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.08% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.48% | 90.24% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 86.05% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.46% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.42% | 97.50% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.23% | 95.62% |
| CHEMBL1293289 | P25440 | Bromodomain-containing protein 2 | 83.94% | 86.19% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.92% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.70% | 96.67% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 82.07% | 94.67% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.07% | 93.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.03% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.59% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.44% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 156581529 |
| LOTUS | LTS0143122 |
| wikiData | Q104921927 |