1-(3,3-Dimethylbutyl)-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
| Internal ID | ecb78387-a691-42b5-bb96-c38a6c1984ce |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 8-prenylated xanthones |
| IUPAC Name | 1-(3,3-dimethylbutyl)-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one |
| SMILES (Canonical) | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CCC(C)(C)C)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CCC(C)(C)C)O)C |
| InChI | InChI=1S/C25H30O6/c1-13(2)7-8-14-16(26)11-19-21(22(14)28)23(29)20-15(9-10-25(3,4)5)24(30-6)17(27)12-18(20)31-19/h7,11-12,26-28H,8-10H2,1-6H3 |
| InChI Key | GDEJJIBIBXNGSB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O6 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9604 | 96.04% |
| Caco-2 | + | 0.6695 | 66.95% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5650 | 56.50% |
| OATP2B1 inhibitior | - | 0.7100 | 71.00% |
| OATP1B1 inhibitior | + | 0.9188 | 91.88% |
| OATP1B3 inhibitior | + | 0.8854 | 88.54% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6607 | 66.07% |
| P-glycoprotein inhibitior | + | 0.6192 | 61.92% |
| P-glycoprotein substrate | - | 0.6976 | 69.76% |
| CYP3A4 substrate | + | 0.5986 | 59.86% |
| CYP2C9 substrate | - | 0.5940 | 59.40% |
| CYP2D6 substrate | - | 0.8219 | 82.19% |
| CYP3A4 inhibition | - | 0.7023 | 70.23% |
| CYP2C9 inhibition | + | 0.7610 | 76.10% |
| CYP2C19 inhibition | + | 0.7240 | 72.40% |
| CYP2D6 inhibition | - | 0.5277 | 52.77% |
| CYP1A2 inhibition | + | 0.8398 | 83.98% |
| CYP2C8 inhibition | + | 0.5537 | 55.37% |
| CYP inhibitory promiscuity | + | 0.7650 | 76.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7214 | 72.14% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.6065 | 60.65% |
| Skin irritation | - | 0.7294 | 72.94% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6741 | 67.41% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6343 | 63.43% |
| skin sensitisation | - | 0.7961 | 79.61% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.9185 | 91.85% |
| Acute Oral Toxicity (c) | III | 0.5922 | 59.22% |
| Estrogen receptor binding | + | 0.8790 | 87.90% |
| Androgen receptor binding | + | 0.6789 | 67.89% |
| Thyroid receptor binding | + | 0.5518 | 55.18% |
| Glucocorticoid receptor binding | + | 0.8621 | 86.21% |
| Aromatase binding | + | 0.7714 | 77.14% |
| PPAR gamma | + | 0.8955 | 89.55% |
| Honey bee toxicity | - | 0.7535 | 75.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 | 99.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.62% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.48% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.02% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.87% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.33% | 94.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.49% | 92.68% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.26% | 86.92% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.88% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.67% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.36% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.87% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.74% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 83.19% | 90.71% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.75% | 80.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.72% | 95.56% |
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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| PubChem | 89172625 |
| NPASS | NPC301710 |
| LOTUS | LTS0136689 |
| wikiData | Q105006678 |