10-Hydroxy-5,11,13,14,15-pentamethoxy-7,20-diphenyl-2,8,21-trioxapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-3,9,11,14,17-pentaen-16-one
| Internal ID | f36fedd8-dbf1-485e-918d-1a56033fc3b3 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans |
| IUPAC Name | 10-hydroxy-5,11,13,14,15-pentamethoxy-7,20-diphenyl-2,8,21-trioxapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-3,9,11,14,17-pentaen-16-one |
| SMILES (Canonical) | COC1CC(OC2=C(C(=C3C(=C12)OC45C3(C(=C(C(=O)C4=CCC(O5)C6=CC=CC=C6)OC)OC)OC)OC)O)C7=CC=CC=C7 |
| SMILES (Isomeric) | COC1CC(OC2=C(C(=C3C(=C12)OC45C3(C(=C(C(=O)C4=CCC(O5)C6=CC=CC=C6)OC)OC)OC)OC)O)C7=CC=CC=C7 |
| InChI | InChI=1S/C35H34O10/c1-38-24-18-23(20-14-10-7-11-15-20)43-30-25(24)29-26(31(39-2)28(30)37)34(42-5)33(41-4)32(40-3)27(36)21-16-17-22(44-35(21,34)45-29)19-12-8-6-9-13-19/h6-16,22-24,37H,17-18H2,1-5H3 |
| InChI Key | NEODDNNVJXVDIT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H34O10 |
| Molecular Weight | 614.60 g/mol |
| Exact Mass | 614.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 10-Hydroxy-5,11,13,14,15-pentamethoxy-7,20-diphenyl-2,8,21-trioxapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-3,9,11,14,17-pentaen-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/d72b9780-8155-11ee-8742-4509ffa2dbae.jpg "2D Structure of 10-Hydroxy-5,11,13,14,15-pentamethoxy-7,20-diphenyl-2,8,21-trioxapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-3,9,11,14,17-pentaen-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | - | 0.7085 | 70.85% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7616 | 76.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8797 | 87.97% |
| OATP1B3 inhibitior | + | 0.8577 | 85.77% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9955 | 99.55% |
| P-glycoprotein inhibitior | + | 0.8630 | 86.30% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6791 | 67.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8089 | 80.89% |
| CYP3A4 inhibition | + | 0.6018 | 60.18% |
| CYP2C9 inhibition | - | 0.7226 | 72.26% |
| CYP2C19 inhibition | + | 0.5625 | 56.25% |
| CYP2D6 inhibition | - | 0.8744 | 87.44% |
| CYP1A2 inhibition | - | 0.8319 | 83.19% |
| CYP2C8 inhibition | + | 0.7349 | 73.49% |
| CYP inhibitory promiscuity | + | 0.5777 | 57.77% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5794 | 57.94% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7189 | 71.89% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4018 | 40.18% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8085 | 80.85% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6016 | 60.16% |
| Acute Oral Toxicity (c) | II | 0.3489 | 34.89% |
| Estrogen receptor binding | + | 0.8257 | 82.57% |
| Androgen receptor binding | + | 0.7606 | 76.06% |
| Thyroid receptor binding | + | 0.6801 | 68.01% |
| Glucocorticoid receptor binding | + | 0.8501 | 85.01% |
| Aromatase binding | + | 0.5861 | 58.61% |
| PPAR gamma | + | 0.8233 | 82.33% |
| Honey bee toxicity | - | 0.7664 | 76.64% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.00% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.73% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.44% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.39% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.23% | 94.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.23% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.08% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.44% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.88% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.73% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.78% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.17% | 94.75% |
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 | 85117601 |
| LOTUS | LTS0157685 |
| wikiData | Q105178077 |