Sclerotiamide B
| Internal ID | 8aa179d1-8cb5-4f3f-a779-05d091545e1e |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (1'R,3R,7'S,9'S,12'S)-12'-methoxy-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione |
| SMILES (Canonical) | CC1(C=CC2=C(O1)C=CC3=C2NC(=O)C34C(C56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)OC)C |
| SMILES (Isomeric) | CC1(C=CC2=C(O1)C=CC3=C2NC(=O)[C@@]34[C@@H]([C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)OC)C |
| InChI | InChI=1S/C27H31N3O5/c1-23(2)11-9-14-16(35-23)8-7-15-18(14)28-21(32)26(15)19(34-5)27-17(24(26,3)4)13-25(20(31)29-27)10-6-12-30(25)22(27)33/h7-9,11,17,19H,6,10,12-13H2,1-5H3,(H,28,32)(H,29,31)/t17-,19-,25-,26-,27+/m0/s1 |
| InChI Key | KYOGJHMTXUTNJJ-WDMQBYORSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H31N3O5 |
| Molecular Weight | 477.60 g/mol |
| Exact Mass | 477.22637110 g/mol |
| Topological Polar Surface Area (TPSA) | 97.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | - | 0.7619 | 76.19% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6809 | 68.09% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8798 | 87.98% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8399 | 83.99% |
| P-glycoprotein inhibitior | + | 0.6879 | 68.79% |
| P-glycoprotein substrate | + | 0.6364 | 63.64% |
| CYP3A4 substrate | + | 0.6823 | 68.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.7834 | 78.34% |
| CYP2C9 inhibition | - | 0.7564 | 75.64% |
| CYP2C19 inhibition | - | 0.7160 | 71.60% |
| CYP2D6 inhibition | - | 0.7956 | 79.56% |
| CYP1A2 inhibition | - | 0.8358 | 83.58% |
| CYP2C8 inhibition | + | 0.4480 | 44.80% |
| CYP inhibitory promiscuity | - | 0.7336 | 73.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6274 | 62.74% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9592 | 95.92% |
| Skin irritation | - | 0.7950 | 79.50% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9037 | 90.37% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6268 | 62.68% |
| skin sensitisation | - | 0.8710 | 87.10% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6837 | 68.37% |
| Acute Oral Toxicity (c) | III | 0.6740 | 67.40% |
| Estrogen receptor binding | + | 0.7778 | 77.78% |
| Androgen receptor binding | + | 0.7485 | 74.85% |
| Thyroid receptor binding | + | 0.7048 | 70.48% |
| Glucocorticoid receptor binding | + | 0.7352 | 73.52% |
| Aromatase binding | + | 0.7719 | 77.19% |
| PPAR gamma | + | 0.7247 | 72.47% |
| Honey bee toxicity | - | 0.7046 | 70.46% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9640 | 96.40% |
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 | 99.04% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.42% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.92% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.31% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.54% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.56% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.49% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.41% | 93.99% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.37% | 80.96% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.27% | 86.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.72% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.45% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.32% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.93% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.99% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.48% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.33% | 94.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.66% | 95.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.18% | 90.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.10% | 95.53% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.70% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.58% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682810 |
| LOTUS | LTS0083780 |
| wikiData | Q105147819 |