Austocystin B
| Internal ID | 48a515d8-a600-4cfa-8cfd-1ba4cb15f5fc |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones |
| IUPAC Name | (4S,8R)-2,18-dihydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O7/c1-22(2,26)7-5-10-3-4-12(23)16-19(25)17-14(28-20(10)16)9-13-15(18(17)24)11-6-8-27-21(11)29-13/h3-4,6,8-9,11,21,23-24,26H,5,7H2,1-2H3/t11-,21+/m0/s1 |
| InChI Key | JWPAJVNQGTWPMI-WIUDPPPLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H20O7 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 55256-57-0 |
| 5H-Furo(3',2':4,5)furo(3,2-b)xanthen-5-one, 3a,12a-dihydro-4,6-dihydroxy-9-(3-hydroxy-3-methylbutyl)-, (3as-cis)- |
| CCRIS 2006 |
| BRN 5168709 |
| DTXSID70203768 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.7857 | 78.57% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8248 | 82.48% |
| OATP2B1 inhibitior | + | 0.5654 | 56.54% |
| OATP1B1 inhibitior | + | 0.8810 | 88.10% |
| OATP1B3 inhibitior | + | 0.8856 | 88.56% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.5878 | 58.78% |
| P-glycoprotein substrate | - | 0.6153 | 61.53% |
| CYP3A4 substrate | + | 0.6139 | 61.39% |
| CYP2C9 substrate | + | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.8500 | 85.00% |
| CYP3A4 inhibition | - | 0.6745 | 67.45% |
| CYP2C9 inhibition | - | 0.7886 | 78.86% |
| CYP2C19 inhibition | - | 0.8323 | 83.23% |
| CYP2D6 inhibition | - | 0.7967 | 79.67% |
| CYP1A2 inhibition | - | 0.7599 | 75.99% |
| CYP2C8 inhibition | + | 0.6468 | 64.68% |
| CYP inhibitory promiscuity | - | 0.8018 | 80.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4633 | 46.33% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8147 | 81.47% |
| Skin irritation | - | 0.7192 | 71.92% |
| Skin corrosion | - | 0.8867 | 88.67% |
| Ames mutagenesis | + | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5912 | 59.12% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7342 | 73.42% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8685 | 86.85% |
| Acute Oral Toxicity (c) | I | 0.4020 | 40.20% |
| Estrogen receptor binding | + | 0.8855 | 88.55% |
| Androgen receptor binding | + | 0.8007 | 80.07% |
| Thyroid receptor binding | + | 0.5487 | 54.87% |
| Glucocorticoid receptor binding | + | 0.8943 | 89.43% |
| Aromatase binding | + | 0.7676 | 76.76% |
| PPAR gamma | + | 0.8746 | 87.46% |
| Honey bee toxicity | - | 0.8089 | 80.89% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 | 99.43% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.75% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.14% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.77% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.63% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.61% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.58% | 97.25% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 90.03% | 80.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.16% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.44% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.77% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.49% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.37% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5488068 |
| LOTUS | LTS0260874 |
| wikiData | Q83077188 |