Speramide B
| Internal ID | 7f21deaa-5fc5-43d6-93be-ea7327e01041 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1R,13S,16R,22S)-1,16-dihydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2(11),3,5(10),8-tetraene-15,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H31N3O5/c1-6-22(2,3)26-24(32,14-17-20(30)28-13-7-11-25(28,33)21(31)29(17)26)16-8-9-18-15(19(16)27-26)10-12-23(4,5)34-18/h6,8-10,12,17,27,32-33H,1,7,11,13-14H2,2-5H3/t17-,24+,25+,26-/m0/s1 |
| InChI Key | DMIIGSHOFYCWKW-WBSKELJPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H31N3O5 |
| Molecular Weight | 465.50 g/mol |
| Exact Mass | 465.22637110 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| NSC789226 |
| NSC-789226 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8721 | 87.21% |
| Caco-2 | - | 0.5979 | 59.79% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6345 | 63.45% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9577 | 95.77% |
| P-glycoprotein inhibitior | - | 0.4302 | 43.02% |
| P-glycoprotein substrate | + | 0.6222 | 62.22% |
| CYP3A4 substrate | + | 0.6918 | 69.18% |
| CYP2C9 substrate | - | 0.5983 | 59.83% |
| CYP2D6 substrate | - | 0.8316 | 83.16% |
| CYP3A4 inhibition | - | 0.9624 | 96.24% |
| CYP2C9 inhibition | - | 0.7832 | 78.32% |
| CYP2C19 inhibition | - | 0.7734 | 77.34% |
| CYP2D6 inhibition | - | 0.8721 | 87.21% |
| CYP1A2 inhibition | - | 0.8732 | 87.32% |
| CYP2C8 inhibition | + | 0.4460 | 44.60% |
| CYP inhibitory promiscuity | - | 0.9421 | 94.21% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5709 | 57.09% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9492 | 94.92% |
| Skin irritation | - | 0.7747 | 77.47% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.5670 | 56.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4703 | 47.03% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8340 | 83.40% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.5586 | 55.86% |
| Acute Oral Toxicity (c) | III | 0.6212 | 62.12% |
| Estrogen receptor binding | + | 0.7585 | 75.85% |
| Androgen receptor binding | + | 0.7741 | 77.41% |
| Thyroid receptor binding | + | 0.6612 | 66.12% |
| Glucocorticoid receptor binding | + | 0.7366 | 73.66% |
| Aromatase binding | + | 0.6956 | 69.56% |
| PPAR gamma | + | 0.6748 | 67.48% |
| Honey bee toxicity | - | 0.7560 | 75.60% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9022 | 90.22% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.95% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.19% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.60% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.06% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.82% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.25% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.76% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.13% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.80% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.77% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.39% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.01% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.86% | 99.23% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.83% | 91.03% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.94% | 95.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.69% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.45% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.03% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.46% | 92.88% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.44% | 98.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.98% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.86% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132550031 |
| LOTUS | LTS0198148 |
| wikiData | Q77514579 |