Austocystin A from aspergillus ustus
| Internal ID | 6e89bfbc-cd4a-4aca-887a-b760ccd3d3b4 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 17-chloro-2,18-dimethoxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one |
| SMILES (Canonical) | COC1=C(C=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC5C4C=CO5)OC)Cl |
| SMILES (Isomeric) | COC1=C(C=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC5C4C=CO5)OC)Cl |
| InChI | InChI=1S/C19H13ClO6/c1-22-17-9(20)3-4-10-14(17)16(21)15-12(25-10)7-11-13(18(15)23-2)8-5-6-24-19(8)26-11/h3-8,19H,1-2H3 |
| InChI Key | POXKBPUNCDMQMW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H13ClO6 |
| Molecular Weight | 372.80 g/mol |
| Exact Mass | 372.0400658 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 55256-58-1 |
| 7-chloro-4,6-dimethoxy-3a,12a-dihydro-5h-furo[3',2':4,5]furo[3,2-b]xanthen-5-one |
| DTXSID40970591 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.7161 | 71.61% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5096 | 50.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8965 | 89.65% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6213 | 62.13% |
| P-glycoprotein inhibitior | + | 0.8108 | 81.08% |
| P-glycoprotein substrate | - | 0.8473 | 84.73% |
| CYP3A4 substrate | + | 0.6000 | 60.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8209 | 82.09% |
| CYP3A4 inhibition | + | 0.7404 | 74.04% |
| CYP2C9 inhibition | + | 0.8225 | 82.25% |
| CYP2C19 inhibition | + | 0.9020 | 90.20% |
| CYP2D6 inhibition | - | 0.7792 | 77.92% |
| CYP1A2 inhibition | + | 0.8453 | 84.53% |
| CYP2C8 inhibition | + | 0.6481 | 64.81% |
| CYP inhibitory promiscuity | + | 0.9352 | 93.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8357 | 83.57% |
| Carcinogenicity (trinary) | Danger | 0.8268 | 82.68% |
| Eye corrosion | - | 0.9680 | 96.80% |
| Eye irritation | - | 0.8984 | 89.84% |
| Skin irritation | - | 0.7499 | 74.99% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | + | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6788 | 67.88% |
| Micronuclear | + | 0.7148 | 71.48% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7508 | 75.08% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8695 | 86.95% |
| Acute Oral Toxicity (c) | II | 0.3882 | 38.82% |
| Estrogen receptor binding | + | 0.8823 | 88.23% |
| Androgen receptor binding | + | 0.6922 | 69.22% |
| Thyroid receptor binding | + | 0.5723 | 57.23% |
| Glucocorticoid receptor binding | + | 0.8697 | 86.97% |
| Aromatase binding | + | 0.7526 | 75.26% |
| PPAR gamma | + | 0.7833 | 78.33% |
| Honey bee toxicity | - | 0.8324 | 83.24% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.33% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.87% | 94.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.20% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.79% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.17% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.13% | 95.56% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 85.80% | 94.03% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 84.23% | 97.78% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.75% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.64% | 86.92% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.59% | 89.34% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.00% | 95.78% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.17% | 94.80% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.86% | 82.67% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 80.99% | 92.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.24% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 115307 |
| LOTUS | LTS0042763 |
| wikiData | Q82953817 |