(1S,13S)-6,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one
| Internal ID | f946c02b-8e23-41a5-b383-0a2807f49205 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (1S,13S)-6,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one |
| SMILES (Canonical) | C1C2C3=C(C=C(C=C3OC1(OC4=C2C5=C(C(=C4)O)C(=O)C(=C(O5)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O)O |
| SMILES (Isomeric) | C1[C@H]2C3=C(C=C(C=C3O[C@@]1(OC4=C2C5=C(C(=C4)O)C(=O)C(=C(O5)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O)O |
| InChI | InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)28-27(37)26(36)25-20(35)11-22-24(29(25)38-28)18-12-30(40-22,14-3-7-16(32)8-4-14)39-21-10-17(33)9-19(34)23(18)21/h1-11,18,31-35,37H,12H2/t18-,30-/m0/s1 |
| InChI Key | PILGQGCHRRYASY-PBYQXAPXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H20O10 |
| Molecular Weight | 540.50 g/mol |
| Exact Mass | 540.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,13S)-6,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/6286f390-839c-11ee-bf4d-93fc7fd22ea2.jpg "2D Structure of (1S,13S)-6,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7143 | 71.43% |
| Caco-2 | - | 0.8755 | 87.55% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6867 | 68.67% |
| OATP2B1 inhibitior | - | 0.5584 | 55.84% |
| OATP1B1 inhibitior | + | 0.8677 | 86.77% |
| OATP1B3 inhibitior | - | 0.2524 | 25.24% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8841 | 88.41% |
| P-glycoprotein inhibitior | + | 0.7733 | 77.33% |
| P-glycoprotein substrate | - | 0.5723 | 57.23% |
| CYP3A4 substrate | + | 0.6354 | 63.54% |
| CYP2C9 substrate | + | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8274 | 82.74% |
| CYP3A4 inhibition | + | 0.5067 | 50.67% |
| CYP2C9 inhibition | + | 0.7306 | 73.06% |
| CYP2C19 inhibition | - | 0.6568 | 65.68% |
| CYP2D6 inhibition | - | 0.8950 | 89.50% |
| CYP1A2 inhibition | - | 0.8522 | 85.22% |
| CYP2C8 inhibition | + | 0.8356 | 83.56% |
| CYP inhibitory promiscuity | - | 0.7349 | 73.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6154 | 61.54% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.7146 | 71.46% |
| Skin irritation | - | 0.5569 | 55.69% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7712 | 77.12% |
| Micronuclear | + | 0.8359 | 83.59% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8510 | 85.10% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6635 | 66.35% |
| Acute Oral Toxicity (c) | II | 0.3370 | 33.70% |
| Estrogen receptor binding | + | 0.8158 | 81.58% |
| Androgen receptor binding | + | 0.8727 | 87.27% |
| Thyroid receptor binding | + | 0.5905 | 59.05% |
| Glucocorticoid receptor binding | + | 0.7985 | 79.85% |
| Aromatase binding | + | 0.5426 | 54.26% |
| PPAR gamma | + | 0.7645 | 76.45% |
| Honey bee toxicity | - | 0.7283 | 72.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8635 | 86.35% |
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 | 99.53% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.41% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.19% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.69% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.73% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.57% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.51% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.79% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.48% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.41% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.37% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 86.60% | 90.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.68% | 96.12% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.25% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.53% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.86% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.78% | 95.89% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.89% | 96.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.87% | 92.68% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.24% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162925458 |
| LOTUS | LTS0011782 |
| wikiData | Q105209585 |