(2R,5R,7S,10S,11R,15S,17R)-15-hydroxy-2,7,10,11,20,21-hexamethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),3(8),13,19-tetraen-9-one
| Internal ID | 27e76b42-ae22-4e88-9a81-b3bc59eccd79 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans |
| IUPAC Name | (2R,5R,7S,10S,11R,15S,17R)-15-hydroxy-2,7,10,11,20,21-hexamethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),3(8),13,19-tetraen-9-one |
| SMILES (Canonical) | COC1CC(OC2=C1C(=O)C(C3(C2(C4=C(C(=C5C(=C4O3)C(CC(O5)C6=CC=CC=C6)O)OC)OC)OC)OC)OC)C7=CC=CC=C7 |
| SMILES (Isomeric) | CO[C@H]1C[C@@H](OC2=C1C(=O)[C@@H]([C@@]3([C@]2(C4=C(C(=C5C(=C4O3)[C@H](C[C@@H](O5)C6=CC=CC=C6)O)OC)OC)OC)OC)OC)C7=CC=CC=C7 |
| InChI | InChI=1S/C36H38O11/c1-39-24-18-23(20-15-11-8-12-16-20)46-33-26(24)28(38)34(42-4)36(44-6)35(33,43-5)27-29(47-36)25-21(37)17-22(19-13-9-7-10-14-19)45-30(25)32(41-3)31(27)40-2/h7-16,21-24,34,37H,17-18H2,1-6H3/t21-,22+,23+,24-,34-,35+,36+/m0/s1 |
| InChI Key | XIIREHQYOZVJHT-GQPAHXIKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H38O11 |
| Molecular Weight | 646.70 g/mol |
| Exact Mass | 646.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2R,5R,7S,10S,11R,15S,17R)-15-hydroxy-2,7,10,11,20,21-hexamethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),3(8),13,19-tetraen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/bd287e80-8557-11ee-b95f-67c34243e0c9.jpg "2D Structure of (2R,5R,7S,10S,11R,15S,17R)-15-hydroxy-2,7,10,11,20,21-hexamethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),3(8),13,19-tetraen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.7395 | 73.95% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7253 | 72.53% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8811 | 88.11% |
| OATP1B3 inhibitior | + | 0.8835 | 88.35% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9832 | 98.32% |
| P-glycoprotein inhibitior | + | 0.8559 | 85.59% |
| P-glycoprotein substrate | - | 0.6421 | 64.21% |
| CYP3A4 substrate | + | 0.6613 | 66.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7771 | 77.71% |
| CYP3A4 inhibition | + | 0.5806 | 58.06% |
| CYP2C9 inhibition | - | 0.7922 | 79.22% |
| CYP2C19 inhibition | - | 0.5692 | 56.92% |
| CYP2D6 inhibition | - | 0.8571 | 85.71% |
| CYP1A2 inhibition | - | 0.8403 | 84.03% |
| CYP2C8 inhibition | + | 0.6471 | 64.71% |
| CYP inhibitory promiscuity | - | 0.5788 | 57.88% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5797 | 57.97% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9151 | 91.51% |
| Skin irritation | - | 0.7040 | 70.40% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6698 | 66.98% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8044 | 80.44% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4650 | 46.50% |
| Acute Oral Toxicity (c) | II | 0.3591 | 35.91% |
| Estrogen receptor binding | + | 0.8252 | 82.52% |
| Androgen receptor binding | + | 0.7683 | 76.83% |
| Thyroid receptor binding | + | 0.6385 | 63.85% |
| Glucocorticoid receptor binding | + | 0.8512 | 85.12% |
| Aromatase binding | + | 0.6268 | 62.68% |
| PPAR gamma | + | 0.7959 | 79.59% |
| Honey bee toxicity | - | 0.7665 | 76.65% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.68% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.13% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.47% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.11% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.31% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.45% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.26% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.67% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.59% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.08% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.88% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.18% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.03% | 91.19% |
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 | 162936673 |
| LOTUS | LTS0265416 |
| wikiData | Q105328510 |