8-[3-[[2-(3,4-dihydroxyhepta-1,5-dienyl)-6-methoxyphenyl]methoxy]-2-hydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
| Internal ID | 0f984302-d32a-42f6-b1e5-a04d14dd5f31 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones |
| IUPAC Name | 8-[3-[[2-(3,4-dihydroxyhepta-1,5-dienyl)-6-methoxyphenyl]methoxy]-2-hydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one |
| SMILES (Canonical) | CC=CC(C(C=CC1=C(C(=CC=C1)OC)COC(C)(C)C(CC2=C3C(=C(C=C2)O)C(=O)C4=C(O3)C=C(C5=C4C(C(CO5)C(=C)C)O)C)O)O)O |
| SMILES (Isomeric) | CC=CC(C(C=CC1=C(C(=CC=C1)OC)COC(C)(C)C(CC2=C3C(=C(C=C2)O)C(=O)C4=C(O3)C=C(C5=C4C(C(CO5)C(=C)C)O)C)O)O)O |
| InChI | InChI=1S/C40H46O10/c1-8-10-27(41)28(42)15-13-23-11-9-12-30(47-7)26(23)20-49-40(5,6)32(44)18-24-14-16-29(43)33-37(46)34-31(50-39(24)33)17-22(4)38-35(34)36(45)25(19-48-38)21(2)3/h8-17,25,27-28,32,36,41-45H,2,18-20H2,1,3-7H3 |
| InChI Key | UCPROZLWJKAPMV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H46O10 |
| Molecular Weight | 686.80 g/mol |
| Exact Mass | 686.30909766 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.80 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 8-[3-[[2-(3,4-dihydroxyhepta-1,5-dienyl)-6-methoxyphenyl]methoxy]-2-hydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/54d532c0-8534-11ee-98df-39b22dfe0272.jpg "2D Structure of 8-[3-[[2-(3,4-dihydroxyhepta-1,5-dienyl)-6-methoxyphenyl]methoxy]-2-hydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9474 | 94.74% |
| Caco-2 | - | 0.8424 | 84.24% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7154 | 71.54% |
| OATP2B1 inhibitior | + | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.8423 | 84.23% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9732 | 97.32% |
| P-glycoprotein inhibitior | + | 0.7985 | 79.85% |
| P-glycoprotein substrate | + | 0.7121 | 71.21% |
| CYP3A4 substrate | + | 0.7166 | 71.66% |
| CYP2C9 substrate | - | 0.5923 | 59.23% |
| CYP2D6 substrate | - | 0.8173 | 81.73% |
| CYP3A4 inhibition | - | 0.9117 | 91.17% |
| CYP2C9 inhibition | - | 0.6898 | 68.98% |
| CYP2C19 inhibition | + | 0.5337 | 53.37% |
| CYP2D6 inhibition | - | 0.8382 | 83.82% |
| CYP1A2 inhibition | + | 0.5691 | 56.91% |
| CYP2C8 inhibition | + | 0.8254 | 82.54% |
| CYP inhibitory promiscuity | - | 0.8759 | 87.59% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7151 | 71.51% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9114 | 91.14% |
| Skin irritation | - | 0.7724 | 77.24% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7064 | 70.64% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7362 | 73.62% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7119 | 71.19% |
| Acute Oral Toxicity (c) | III | 0.5434 | 54.34% |
| Estrogen receptor binding | + | 0.8696 | 86.96% |
| Androgen receptor binding | + | 0.7343 | 73.43% |
| Thyroid receptor binding | + | 0.6027 | 60.27% |
| Glucocorticoid receptor binding | + | 0.8204 | 82.04% |
| Aromatase binding | + | 0.6578 | 65.78% |
| PPAR gamma | + | 0.7447 | 74.47% |
| Honey bee toxicity | - | 0.5908 | 59.08% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
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 | 99.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.32% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.38% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.94% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 97.51% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.10% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.08% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.54% | 98.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.56% | 95.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.60% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.15% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.11% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.92% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.58% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.07% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.88% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.83% | 96.61% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 85.77% | 94.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.49% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.21% | 97.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.96% | 99.15% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.94% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.94% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.43% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.92% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.07% | 82.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.96% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.48% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.48% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.99% | 96.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.72% | 97.33% |
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 | 163031263 |
| LOTUS | LTS0178101 |
| wikiData | Q104198056 |