Teraspiridole D
| Internal ID | 7486e612-23cc-408c-bbda-e074b326a196 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H44N2O6/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/h7-10,22-25,27,35H,11-18H2,1-6H3/t22-,23+,24-,25+,27+,30-,31+,32-,34+/m1/s1 |
| InChI Key | NYVFUDQEAURUPX-YKJMMZEYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H44N2O6 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.31993713 g/mol |
| Topological Polar Surface Area (TPSA) | 94.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.7606 | 76.06% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.6386 | 63.86% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8589 | 85.89% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.9926 | 99.26% |
| P-glycoprotein inhibitior | + | 0.8210 | 82.10% |
| P-glycoprotein substrate | + | 0.5487 | 54.87% |
| CYP3A4 substrate | + | 0.7198 | 71.98% |
| CYP2C9 substrate | - | 0.6049 | 60.49% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | - | 0.5391 | 53.91% |
| CYP2C9 inhibition | - | 0.6735 | 67.35% |
| CYP2C19 inhibition | + | 0.5294 | 52.94% |
| CYP2D6 inhibition | - | 0.8231 | 82.31% |
| CYP1A2 inhibition | - | 0.7099 | 70.99% |
| CYP2C8 inhibition | + | 0.6834 | 68.34% |
| CYP inhibitory promiscuity | - | 0.5600 | 56.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6364 | 63.64% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9350 | 93.50% |
| Skin irritation | - | 0.7854 | 78.54% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6927 | 69.27% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8573 | 85.73% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4914 | 49.14% |
| Acute Oral Toxicity (c) | III | 0.6066 | 60.66% |
| Estrogen receptor binding | + | 0.7976 | 79.76% |
| Androgen receptor binding | + | 0.7262 | 72.62% |
| Thyroid receptor binding | + | 0.6191 | 61.91% |
| Glucocorticoid receptor binding | + | 0.8423 | 84.23% |
| Aromatase binding | + | 0.7999 | 79.99% |
| PPAR gamma | + | 0.6941 | 69.41% |
| Honey bee toxicity | - | 0.7911 | 79.11% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9788 | 97.88% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.95% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.51% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.27% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.96% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.53% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.06% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.46% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.03% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.95% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.99% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.14% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.86% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.75% | 93.04% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.77% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 86.52% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.31% | 94.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.27% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.87% | 91.19% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.48% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.41% | 95.89% |
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 | 72164661 |
| LOTUS | LTS0110157 |
| wikiData | Q77493776 |