Austroviridin B
| Internal ID | d28c0506-8ead-4d86-851f-ce0fc6773381 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes > Benzoxanthenes |
| IUPAC Name | 11,24,26-trihydroxy-9,18,20-trimethoxy-7,26-dimethyl-16-oxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1(28),2,5(10),6,8,11,14,17,19,21(29),23-undecaene-4,13,22-trione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)OC)C(=C3C(=O)C=C4C(=C3C2=O)C5=C6CC(CC(=C6C(=O)C7=C5C(=C(C=C7OC)OC)O4)O)(C)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)OC)C(=C3C(=O)C=C4C(=C3C2=O)C5=C6CC(CC(=C6C(=O)C7=C5C(=C(C=C7OC)OC)O4)O)(C)O)O |
| InChI | InChI=1S/C33H26O10/c1-12-6-13-22(17(7-12)40-3)31(38)24-15(34)8-19-25(27(24)29(13)36)23-14-10-33(2,39)11-16(35)21(14)30(37)26-18(41-4)9-20(42-5)32(43-19)28(23)26/h6-9,35,38-39H,10-11H2,1-5H3 |
| InChI Key | FAXPAFLPILYBNX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H26O10 |
| Molecular Weight | 582.60 g/mol |
| Exact Mass | 582.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | - | 0.7584 | 75.84% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5695 | 56.95% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.8937 | 89.37% |
| OATP1B3 inhibitior | + | 0.9674 | 96.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9114 | 91.14% |
| P-glycoprotein inhibitior | + | 0.8051 | 80.51% |
| P-glycoprotein substrate | + | 0.5460 | 54.60% |
| CYP3A4 substrate | + | 0.6802 | 68.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8376 | 83.76% |
| CYP3A4 inhibition | - | 0.6295 | 62.95% |
| CYP2C9 inhibition | - | 0.7065 | 70.65% |
| CYP2C19 inhibition | - | 0.5717 | 57.17% |
| CYP2D6 inhibition | - | 0.6748 | 67.48% |
| CYP1A2 inhibition | - | 0.5373 | 53.73% |
| CYP2C8 inhibition | + | 0.6619 | 66.19% |
| CYP inhibitory promiscuity | - | 0.6672 | 66.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5745 | 57.45% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8354 | 83.54% |
| Skin irritation | - | 0.7376 | 73.76% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | + | 0.6763 | 67.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4946 | 49.46% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8049 | 80.49% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7342 | 73.42% |
| Acute Oral Toxicity (c) | I | 0.3881 | 38.81% |
| Estrogen receptor binding | + | 0.8370 | 83.70% |
| Androgen receptor binding | + | 0.7322 | 73.22% |
| Thyroid receptor binding | + | 0.5417 | 54.17% |
| Glucocorticoid receptor binding | + | 0.8159 | 81.59% |
| Aromatase binding | + | 0.6442 | 64.42% |
| PPAR gamma | + | 0.7607 | 76.07% |
| Honey bee toxicity | - | 0.7393 | 73.93% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9571 | 95.71% |
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 | 99.06% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.28% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.09% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.80% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.71% | 99.23% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 93.70% | 85.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.61% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.06% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.72% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.06% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.69% | 96.77% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.54% | 93.99% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.91% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.25% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.06% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.05% | 97.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.87% | 96.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.24% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.05% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.53% | 98.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.47% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136741774 |
| LOTUS | LTS0080303 |
| wikiData | Q77502168 |