Austocystin H
| Internal ID | 855dcb52-33ca-4c3d-a13a-a60d3f5128e3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones |
| IUPAC Name | (4R,8R)-2,4,18-trihydroxy-15-(3-methylbut-2-enyl)-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/C22H18O7/c1-10(2)3-4-11-5-6-12(23)15-18(24)16-13(28-20(11)15)9-14-17(19(16)25)22(26)7-8-27-21(22)29-14/h3,5-9,21,23,25-26H,4H2,1-2H3/t21-,22-/m1/s1 |
| InChI Key | LEZJSOUYTQTLGF-FGZHOGPDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H18O7 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 58775-50-1 |
| CCRIS 2009 |
| 5H-Furo(3',2':4,5)furo(3,2-b)xanthen-5-one, 3a,12a-dihydro-3a,4,6-trihydroxy-9-(3-methyl-2-butenyl)-, (3ar-cis)- |
| DTXSID30974301 |
| 3a,4,6-Trihydroxy-9-(3-methylbut-2-en-1-yl)-3a,12a-dihydro-5H-furo[3',2':4,5]furo[3,2-b]xanthen-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | - | 0.8326 | 83.26% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7133 | 71.33% |
| OATP2B1 inhibitior | - | 0.5630 | 56.30% |
| OATP1B1 inhibitior | + | 0.9140 | 91.40% |
| OATP1B3 inhibitior | + | 0.9092 | 90.92% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.4740 | 47.40% |
| P-glycoprotein inhibitior | + | 0.7221 | 72.21% |
| P-glycoprotein substrate | - | 0.5805 | 58.05% |
| CYP3A4 substrate | + | 0.6287 | 62.87% |
| CYP2C9 substrate | - | 0.6004 | 60.04% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.5940 | 59.40% |
| CYP2C9 inhibition | + | 0.7315 | 73.15% |
| CYP2C19 inhibition | + | 0.6341 | 63.41% |
| CYP2D6 inhibition | - | 0.6894 | 68.94% |
| CYP1A2 inhibition | - | 0.5796 | 57.96% |
| CYP2C8 inhibition | + | 0.5404 | 54.04% |
| CYP inhibitory promiscuity | + | 0.8190 | 81.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4831 | 48.31% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.6573 | 65.73% |
| Skin irritation | - | 0.6765 | 67.65% |
| Skin corrosion | - | 0.9150 | 91.50% |
| Ames mutagenesis | + | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6410 | 64.10% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6344 | 63.44% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7918 | 79.18% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | + | 0.9488 | 94.88% |
| Androgen receptor binding | + | 0.7396 | 73.96% |
| Thyroid receptor binding | + | 0.6536 | 65.36% |
| Glucocorticoid receptor binding | + | 0.9185 | 91.85% |
| Aromatase binding | + | 0.7892 | 78.92% |
| PPAR gamma | + | 0.9085 | 90.85% |
| Honey bee toxicity | - | 0.7642 | 76.42% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 99.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.87% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.21% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.79% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.56% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.48% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.76% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.12% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.48% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.36% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.55% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.09% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.52% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.52% | 99.15% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.34% | 89.34% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.59% | 83.10% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.02% | 98.11% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.87% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.40% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.59% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5488077 |
| LOTUS | LTS0108078 |
| wikiData | Q82958542 |