(2R,5S,7R,10R,11R,15R,17S)-2,7,10,11,15,20,21-heptamethoxy-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 | 2efe09f8-4f45-4be7-9d33-180e97687354 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans |
| IUPAC Name | (2R,5S,7R,10R,11R,15R,17S)-2,7,10,11,15,20,21-heptamethoxy-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=C(C(=C3C(=C12)OC4(C3(C5=C(C(CC(O5)C6=CC=CC=C6)OC)C(=O)C4OC)OC)OC)OC)OC)C7=CC=CC=C7 |
| SMILES (Isomeric) | CO[C@@H]1C[C@H](OC2=C(C(=C3C(=C12)O[C@]4([C@@]3(C5=C([C@@H](C[C@H](O5)C6=CC=CC=C6)OC)C(=O)[C@H]4OC)OC)OC)OC)OC)C7=CC=CC=C7 |
| InChI | InChI=1S/C37H40O11/c1-39-24-19-23(21-16-12-9-13-17-21)47-34-26(24)29(38)35(43-5)37(45-7)36(34,44-6)28-30(48-37)27-25(40-2)18-22(20-14-10-8-11-15-20)46-31(27)33(42-4)32(28)41-3/h8-17,22-25,35H,18-19H2,1-7H3/t22-,23-,24+,25+,35+,36+,37+/m0/s1 |
| InChI Key | ZLPZBRHUFQZUJP-UTYQWVFQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H40O11 |
| Molecular Weight | 660.70 g/mol |
| Exact Mass | 660.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2R,5S,7R,10R,11R,15R,17S)-2,7,10,11,15,20,21-heptamethoxy-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/ecfbcb10-861d-11ee-af04-399c643e0638.jpg "2D Structure of (2R,5S,7R,10R,11R,15R,17S)-2,7,10,11,15,20,21-heptamethoxy-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 | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.6814 | 68.14% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7359 | 73.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8880 | 88.80% |
| OATP1B3 inhibitior | + | 0.9126 | 91.26% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9801 | 98.01% |
| P-glycoprotein inhibitior | + | 0.8808 | 88.08% |
| P-glycoprotein substrate | - | 0.6633 | 66.33% |
| CYP3A4 substrate | + | 0.6468 | 64.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7831 | 78.31% |
| CYP3A4 inhibition | + | 0.7817 | 78.17% |
| CYP2C9 inhibition | - | 0.7573 | 75.73% |
| CYP2C19 inhibition | + | 0.6995 | 69.95% |
| CYP2D6 inhibition | - | 0.8742 | 87.42% |
| CYP1A2 inhibition | - | 0.7253 | 72.53% |
| CYP2C8 inhibition | + | 0.6457 | 64.57% |
| CYP inhibitory promiscuity | + | 0.7766 | 77.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5062 | 50.62% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | - | 0.7416 | 74.16% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7449 | 74.49% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7842 | 78.42% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.3814 | 38.14% |
| Estrogen receptor binding | + | 0.8221 | 82.21% |
| Androgen receptor binding | + | 0.7735 | 77.35% |
| Thyroid receptor binding | + | 0.6717 | 67.17% |
| Glucocorticoid receptor binding | + | 0.8528 | 85.28% |
| Aromatase binding | + | 0.6062 | 60.62% |
| PPAR gamma | + | 0.7912 | 79.12% |
| Honey bee toxicity | - | 0.7547 | 75.47% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 | 94.61% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.61% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.59% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.87% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.39% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.75% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.20% | 96.09% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.40% | 94.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.23% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.19% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.65% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.47% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.16% | 94.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.02% | 82.38% |
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 | 100939252 |
| LOTUS | LTS0197499 |
| wikiData | Q105379083 |