1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methylxanthen-9-one
| Internal ID | f7710c81-2af4-44a3-940e-c12d0213e05d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methylxanthen-9-one |
| SMILES (Canonical) | CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)OCC=C(C)CCCC(C)(C)OC)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)OC/C=C(\C)/CCCC(C)(C)OC)O |
| InChI | InChI=1S/C25H30O6/c1-15(7-6-9-25(3,4)29-5)8-10-30-17-13-19(27)23-21(14-17)31-20-12-16(2)11-18(26)22(20)24(23)28/h8,11-14,26-27H,6-7,9-10H2,1-5H3/b15-8+ |
| InChI Key | HJDLHXRZQDKQIV-OVCLIPMQSA-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) | 85.20 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methylxanthen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/18-dihydroxy-3-e-7-methoxy-37-dimethyloct-2-enoxy-6-methylxanthen-9-one.jpg "2D Structure of 1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methylxanthen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.5169 | 51.69% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8211 | 82.11% |
| OATP2B1 inhibitior | - | 0.7116 | 71.16% |
| OATP1B1 inhibitior | + | 0.8645 | 86.45% |
| OATP1B3 inhibitior | + | 0.9227 | 92.27% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8943 | 89.43% |
| P-glycoprotein inhibitior | + | 0.6782 | 67.82% |
| P-glycoprotein substrate | - | 0.7045 | 70.45% |
| CYP3A4 substrate | + | 0.6295 | 62.95% |
| CYP2C9 substrate | - | 0.5940 | 59.40% |
| CYP2D6 substrate | - | 0.8173 | 81.73% |
| CYP3A4 inhibition | - | 0.5617 | 56.17% |
| CYP2C9 inhibition | - | 0.7030 | 70.30% |
| CYP2C19 inhibition | + | 0.5261 | 52.61% |
| CYP2D6 inhibition | - | 0.8314 | 83.14% |
| CYP1A2 inhibition | + | 0.7406 | 74.06% |
| CYP2C8 inhibition | + | 0.6052 | 60.52% |
| CYP inhibitory promiscuity | - | 0.6470 | 64.70% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7066 | 70.66% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8621 | 86.21% |
| Skin irritation | - | 0.8227 | 82.27% |
| Skin corrosion | - | 0.9703 | 97.03% |
| Ames mutagenesis | + | 0.5736 | 57.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3751 | 37.51% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.7996 | 79.96% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7449 | 74.49% |
| Acute Oral Toxicity (c) | III | 0.5666 | 56.66% |
| Estrogen receptor binding | + | 0.8871 | 88.71% |
| Androgen receptor binding | + | 0.7999 | 79.99% |
| Thyroid receptor binding | + | 0.6678 | 66.78% |
| Glucocorticoid receptor binding | + | 0.8502 | 85.02% |
| Aromatase binding | + | 0.8678 | 86.78% |
| PPAR gamma | + | 0.8315 | 83.15% |
| Honey bee toxicity | - | 0.8354 | 83.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 | 97.61% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.89% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.74% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.71% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.56% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.74% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.72% | 89.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.15% | 92.51% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.55% | 94.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.64% | 93.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.41% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.05% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.38% | 99.15% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 82.25% | 85.40% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.98% | 93.65% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.63% | 80.78% |
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 | 10455155 |
| LOTUS | LTS0270639 |
| wikiData | Q105029162 |