Teraspiridole B_130089
| Internal ID | f2ff16aa-857b-4ad5-ba35-c88da9a1d8c3 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H42N2O6/c1-19(37)40-25-17-23-29(2,3)41-26(38)12-13-30(23,4)22-11-14-31(5)24(32(22,25)6)18-34(42-31)20-9-7-8-10-21(20)36-27(34)35-33(15-16-33)28(36)39/h7-10,12-13,22-25,27,35H,11,14-18H2,1-6H3 |
| InChI Key | CFJUIISUVIQUCC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H42N2O6 |
| Molecular Weight | 574.70 g/mol |
| Exact Mass | 574.30428706 g/mol |
| Topological Polar Surface Area (TPSA) | 94.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:180991 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.7509 | 75.09% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5166 | 51.66% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8464 | 84.64% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.9910 | 99.10% |
| P-glycoprotein inhibitior | + | 0.8337 | 83.37% |
| P-glycoprotein substrate | + | 0.6226 | 62.26% |
| CYP3A4 substrate | + | 0.7293 | 72.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | + | 0.5429 | 54.29% |
| CYP2C9 inhibition | - | 0.6707 | 67.07% |
| CYP2C19 inhibition | + | 0.5073 | 50.73% |
| CYP2D6 inhibition | - | 0.8291 | 82.91% |
| CYP1A2 inhibition | - | 0.7122 | 71.22% |
| CYP2C8 inhibition | + | 0.6959 | 69.59% |
| CYP inhibitory promiscuity | - | 0.5091 | 50.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6003 | 60.03% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9340 | 93.40% |
| Skin irritation | - | 0.7788 | 77.88% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7254 | 72.54% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.7051 | 70.51% |
| skin sensitisation | - | 0.8502 | 85.02% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5713 | 57.13% |
| Acute Oral Toxicity (c) | III | 0.6213 | 62.13% |
| Estrogen receptor binding | + | 0.8102 | 81.02% |
| Androgen receptor binding | + | 0.7409 | 74.09% |
| Thyroid receptor binding | + | 0.6666 | 66.66% |
| Glucocorticoid receptor binding | + | 0.8656 | 86.56% |
| Aromatase binding | + | 0.7708 | 77.08% |
| PPAR gamma | + | 0.7027 | 70.27% |
| Honey bee toxicity | - | 0.7957 | 79.57% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.83% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.26% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.29% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.09% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.68% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.22% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.18% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.04% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.86% | 97.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.46% | 94.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.29% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.86% | 93.04% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.07% | 97.28% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.90% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 83.87% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.56% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.69% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.00% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 133052583 |
| LOTUS | LTS0175091 |
| wikiData | Q103817687 |