Sclerotiorin A
| Internal ID | cd2731ef-9fda-41df-bab8-a35e9006fbf8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (6aR,8S,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one |
| SMILES (Canonical) | CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C3(C(C2=CO1)CC(O3)(C)OC)C)Cl |
| SMILES (Isomeric) | CC[C@H](C)C=C(C)C=CC1=CC2=C(C(=O)[C@]3([C@@H](C2=CO1)C[C@@](O3)(C)OC)C)Cl |
| InChI | InChI=1S/C23H29ClO4/c1-7-14(2)10-15(3)8-9-16-11-17-18(13-27-16)19-12-22(4,26-6)28-23(19,5)21(25)20(17)24/h8-11,13-14,19H,7,12H2,1-6H3/t14-,19+,22-,23+/m0/s1 |
| InChI Key | UPDPKZZTBLSIHI-PVJWPDJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29ClO4 |
| Molecular Weight | 404.90 g/mol |
| Exact Mass | 404.1754371 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7342 | 73.42% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5207 | 52.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8142 | 81.42% |
| OATP1B3 inhibitior | + | 0.8810 | 88.10% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9407 | 94.07% |
| P-glycoprotein inhibitior | + | 0.7048 | 70.48% |
| P-glycoprotein substrate | - | 0.5825 | 58.25% |
| CYP3A4 substrate | + | 0.7052 | 70.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8612 | 86.12% |
| CYP3A4 inhibition | - | 0.5481 | 54.81% |
| CYP2C9 inhibition | - | 0.8044 | 80.44% |
| CYP2C19 inhibition | - | 0.7543 | 75.43% |
| CYP2D6 inhibition | - | 0.8817 | 88.17% |
| CYP1A2 inhibition | - | 0.7930 | 79.30% |
| CYP2C8 inhibition | + | 0.6076 | 60.76% |
| CYP inhibitory promiscuity | + | 0.5762 | 57.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8719 | 87.19% |
| Carcinogenicity (trinary) | Danger | 0.4991 | 49.91% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9637 | 96.37% |
| Skin irritation | - | 0.6327 | 63.27% |
| Skin corrosion | - | 0.8939 | 89.39% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9191 | 91.91% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | - | 0.7552 | 75.52% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6880 | 68.80% |
| Acute Oral Toxicity (c) | III | 0.5516 | 55.16% |
| Estrogen receptor binding | + | 0.8900 | 89.00% |
| Androgen receptor binding | + | 0.6705 | 67.05% |
| Thyroid receptor binding | + | 0.7958 | 79.58% |
| Glucocorticoid receptor binding | + | 0.7360 | 73.60% |
| Aromatase binding | + | 0.7158 | 71.58% |
| PPAR gamma | + | 0.7691 | 76.91% |
| Honey bee toxicity | - | 0.7679 | 76.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 97.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 94.11% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.03% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.62% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.50% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.21% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.67% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.29% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.20% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.64% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.31% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.15% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.59% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.48% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.67% | 94.73% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 86.49% | 97.78% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.53% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.39% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.10% | 90.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.00% | 83.57% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.63% | 89.34% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.70% | 96.43% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.74% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.33% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.94% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682945 |
| LOTUS | LTS0047066 |
| wikiData | Q105276729 |