Spiroindimicin F
| Internal ID | 1cca1f75-3358-443f-bc5e-a0175b40c702 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | methyl 4'-chloro-1-methylspiro[2H-indole-3,10'-8,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5,11,14-hexaene]-12'-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H18ClN3O2/c1-27-11-23(15-5-3-4-6-17(15)27)19-14(10-25-20(19)22(28)29-2)18-13-9-12(24)7-8-16(13)26-21(18)23/h3-10,25-26H,11H2,1-2H3 |
| InChI Key | UCRJXGBBRBVFCY-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 | + | 0.6310 | 63.10% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5070 | 50.70% |
| OATP2B1 inhibitior | - | 0.8439 | 84.39% |
| OATP1B1 inhibitior | + | 0.8318 | 83.18% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8938 | 89.38% |
| P-glycoprotein inhibitior | + | 0.8004 | 80.04% |
| P-glycoprotein substrate | + | 0.5280 | 52.80% |
| CYP3A4 substrate | + | 0.7277 | 72.77% |
| 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 | + | 0.6759 | 67.59% |
| 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 | - | 0.9895 | 98.95% |
| Skin irritation | - | 0.8041 | 80.41% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6516 | 65.16% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8541 | 85.41% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5466 | 54.66% |
| Acute Oral Toxicity (c) | III | 0.4910 | 49.10% |
| Estrogen receptor binding | + | 0.8555 | 85.55% |
| Androgen receptor binding | + | 0.7021 | 70.21% |
| Thyroid receptor binding | + | 0.7149 | 71.49% |
| Glucocorticoid receptor binding | + | 0.8261 | 82.61% |
| Aromatase binding | + | 0.6885 | 68.85% |
| PPAR gamma | + | 0.8130 | 81.30% |
| Honey bee toxicity | - | 0.8811 | 88.11% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.97% | 95.17% |
| CHEMBL240 | Q12809 | HERG | 97.71% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.20% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.58% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.37% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 93.52% | 96.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 92.91% | 92.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.70% | 93.03% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.45% | 90.24% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.21% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 89.11% | 96.06% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.72% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 86.29% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.25% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.01% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.41% | 86.92% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.34% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.03% | 83.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.49% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.25% | 91.19% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.75% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.55% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.10% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 156581530 |
| LOTUS | LTS0251516 |
| wikiData | Q105270069 |