(1R,6R,7R,13S,21R)-7,13-bis(4-hydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol
| Internal ID | 9f285cc9-74e1-4212-8d01-d146d3c7660d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (1R,6R,7R,13S,21R)-7,13-bis(4-hydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol |
| SMILES (Canonical) | C1C(C(OC2=CC3=C(C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C(=C21)O)C7=CC=C(C=C7)O)O |
| SMILES (Isomeric) | C1[C@H]([C@H](OC2=CC3=C([C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C(=C21)O)C7=CC=C(C=C7)O)O |
| InChI | InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)28-20(35)11-18-21(38-28)12-23-25(27(18)36)26-24-19(34)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,20,26,28-29,31-37H,11H2/t20-,26-,28-,29-,30+/m1/s1 |
| InChI Key | FYHHLMRXXMJAPQ-FEEPWOQDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H24O10 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,6R,7R,13S,21R)-7,13-bis(4-hydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/2742f610-83bb-11ee-915b-47b550b674dc.jpg "2D Structure of (1R,6R,7R,13S,21R)-7,13-bis(4-hydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8260 | 82.60% |
| Caco-2 | - | 0.8893 | 88.93% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5335 | 53.35% |
| OATP2B1 inhibitior | + | 0.5708 | 57.08% |
| OATP1B1 inhibitior | - | 0.4065 | 40.65% |
| OATP1B3 inhibitior | - | 0.6091 | 60.91% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8672 | 86.72% |
| P-glycoprotein inhibitior | + | 0.7025 | 70.25% |
| P-glycoprotein substrate | - | 0.6715 | 67.15% |
| CYP3A4 substrate | + | 0.6090 | 60.90% |
| CYP2C9 substrate | - | 0.6139 | 61.39% |
| CYP2D6 substrate | + | 0.4070 | 40.70% |
| CYP3A4 inhibition | - | 0.9081 | 90.81% |
| CYP2C9 inhibition | - | 0.7281 | 72.81% |
| CYP2C19 inhibition | - | 0.7634 | 76.34% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.9705 | 97.05% |
| CYP2C8 inhibition | + | 0.7733 | 77.33% |
| CYP inhibitory promiscuity | - | 0.9045 | 90.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5899 | 58.99% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.7607 | 76.07% |
| Skin irritation | - | 0.6092 | 60.92% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6519 | 65.19% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8243 | 82.43% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6568 | 65.68% |
| Acute Oral Toxicity (c) | III | 0.4016 | 40.16% |
| Estrogen receptor binding | + | 0.7880 | 78.80% |
| Androgen receptor binding | + | 0.8043 | 80.43% |
| Thyroid receptor binding | + | 0.6687 | 66.87% |
| Glucocorticoid receptor binding | + | 0.7302 | 73.02% |
| Aromatase binding | + | 0.5575 | 55.75% |
| PPAR gamma | + | 0.7383 | 73.83% |
| Honey bee toxicity | - | 0.7854 | 78.54% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7637 | 76.37% |
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 | 99.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.25% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.97% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.21% | 89.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.81% | 97.93% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.11% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.40% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.81% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.20% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.99% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.89% | 92.94% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.80% | 94.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.77% | 99.15% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.33% | 99.35% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.04% | 96.37% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.02% | 95.89% |
| CHEMBL2954 | P25774 | Cathepsin S | 80.35% | 95.60% |
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 | 163190916 |
| LOTUS | LTS0113568 |
| wikiData | Q105004475 |