Asperchalasin B
| Internal ID | 2112871a-aea7-44a8-af05-64d6515569c0 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (3S,3aS,7S,7aR)-3-benzyl-7-[(4S,5S,6S)-5,6-dihydroxy-4-methylhept-1-enyl]-7a-hydroxy-5-methyl-4-methylidene-2,3,3a,7-tetrahydroisoindol-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H33NO4/c1-15(23(28)18(4)27)9-8-12-20-13-16(2)17(3)22-21(26-24(29)25(20,22)30)14-19-10-6-5-7-11-19/h5-8,10-13,15,18,20-23,27-28,30H,3,9,14H2,1-2,4H3,(H,26,29)/t15-,18-,20-,21-,22-,23-,25+/m0/s1 |
| InChI Key | FEDMSGDWDATVNX-XGVRNQFVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H33NO4 |
| Molecular Weight | 411.50 g/mol |
| Exact Mass | 411.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| (3S,3aS,7S,7aR)-3-benzyl-7-[(4S,5S,6S)-5,6-dihydroxy-4-methylhept-1-enyl]-7a-hydroxy-5-methyl-4-methylidene-2,3,3a,7-tetrahydroisoindol-1-one |
| (3S,3aS,7S,7aR)-3-benzyl-7-((4S,5S,6S)-5,6-dihydroxy-4-methylhept-1-enyl)-7a-hydroxy-5-methyl-4-methylidene-2,3,3a,7-tetrahydroisoindol-1-one |
| RefChem:114719 |
| CHEBI:210409 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9639 | 96.39% |
| Caco-2 | - | 0.6633 | 66.33% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.5581 | 55.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8474 | 84.74% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8915 | 89.15% |
| P-glycoprotein inhibitior | - | 0.6423 | 64.23% |
| P-glycoprotein substrate | - | 0.5794 | 57.94% |
| CYP3A4 substrate | + | 0.6284 | 62.84% |
| CYP2C9 substrate | - | 0.8013 | 80.13% |
| CYP2D6 substrate | - | 0.8391 | 83.91% |
| CYP3A4 inhibition | - | 0.7866 | 78.66% |
| CYP2C9 inhibition | - | 0.6800 | 68.00% |
| CYP2C19 inhibition | - | 0.6775 | 67.75% |
| CYP2D6 inhibition | - | 0.8630 | 86.30% |
| CYP1A2 inhibition | - | 0.7981 | 79.81% |
| CYP2C8 inhibition | - | 0.5580 | 55.80% |
| CYP inhibitory promiscuity | + | 0.7805 | 78.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5313 | 53.13% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9761 | 97.61% |
| Skin irritation | - | 0.7533 | 75.33% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6935 | 69.35% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5176 | 51.76% |
| skin sensitisation | - | 0.8134 | 81.34% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7989 | 79.89% |
| Acute Oral Toxicity (c) | III | 0.4456 | 44.56% |
| Estrogen receptor binding | + | 0.6891 | 68.91% |
| Androgen receptor binding | + | 0.5995 | 59.95% |
| Thyroid receptor binding | + | 0.6029 | 60.29% |
| Glucocorticoid receptor binding | + | 0.7565 | 75.65% |
| Aromatase binding | + | 0.7329 | 73.29% |
| PPAR gamma | + | 0.7051 | 70.51% |
| Honey bee toxicity | - | 0.7698 | 76.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9164 | 91.64% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.15% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.53% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.15% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.70% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.08% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.54% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.40% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.75% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.89% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.65% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.71% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.49% | 91.11% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 80.28% | 87.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683298 |
| LOTUS | LTS0221943 |
| wikiData | Q104993926 |