Tubastrindole B
| Internal ID | 965b9255-6ff9-4e70-aead-fe3c0c7a064c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H28N8O2/c1-33-23(37)27(35(3)25(33)29)13-17-15-9-6-8-12-20(15)32-22(17)28(24(38)34(2)26(30)36(28)4)21(27)18-14-31-19-11-7-5-10-16(18)19/h5-12,14,21,29-32H,13H2,1-4H3/t21-,27-,28+/m0/s1 |
| InChI Key | AMPTWLHXXYAHSB-YNOBPPCASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H28N8O2 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.23352217 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| CHEMBL3040124 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9733 | 97.33% |
| Caco-2 | - | 0.6869 | 68.69% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5852 | 58.52% |
| OATP2B1 inhibitior | - | 0.7118 | 71.18% |
| OATP1B1 inhibitior | + | 0.8680 | 86.80% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.7177 | 71.77% |
| BSEP inhibitior | + | 0.6549 | 65.49% |
| P-glycoprotein inhibitior | + | 0.7556 | 75.56% |
| P-glycoprotein substrate | + | 0.5210 | 52.10% |
| CYP3A4 substrate | + | 0.6770 | 67.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6702 | 67.02% |
| CYP3A4 inhibition | + | 0.5946 | 59.46% |
| CYP2C9 inhibition | - | 0.6571 | 65.71% |
| CYP2C19 inhibition | - | 0.6321 | 63.21% |
| CYP2D6 inhibition | - | 0.8404 | 84.04% |
| CYP1A2 inhibition | - | 0.7814 | 78.14% |
| CYP2C8 inhibition | - | 0.6296 | 62.96% |
| CYP inhibitory promiscuity | - | 0.8146 | 81.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6110 | 61.10% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9505 | 95.05% |
| Skin irritation | - | 0.7868 | 78.68% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4868 | 48.68% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | - | 0.8586 | 85.86% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6164 | 61.64% |
| Acute Oral Toxicity (c) | III | 0.5200 | 52.00% |
| Estrogen receptor binding | + | 0.8285 | 82.85% |
| Androgen receptor binding | + | 0.7477 | 74.77% |
| Thyroid receptor binding | + | 0.6594 | 65.94% |
| Glucocorticoid receptor binding | + | 0.6533 | 65.33% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7200 | 72.00% |
| Honey bee toxicity | - | 0.8054 | 80.54% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8696 | 86.96% |
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 | 98.63% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.15% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.28% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.87% | 88.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.39% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.84% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.83% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.81% | 93.99% |
| CHEMBL240 | Q12809 | HERG | 90.33% | 89.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.72% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.16% | 94.45% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 87.15% | 81.14% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.87% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.44% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.75% | 97.25% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.16% | 85.49% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 84.76% | 96.06% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.94% | 92.97% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.85% | 93.40% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.44% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.22% | 90.08% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.86% | 90.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.65% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.43% | 98.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.25% | 95.56% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.20% | 95.51% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21578700 |
| LOTUS | LTS0074309 |
| wikiData | Q104914848 |