11-Hydroxy-5,10,13,14,15-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 | 72be3f61-63fb-4447-b328-5a8c2466f39a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans |
| IUPAC Name | 11-hydroxy-5,10,13,14,15-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H34O10/c1-38-24-18-23(20-14-10-7-11-15-20)43-30-25(24)29-26(28(37)31(30)39-2)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 | CRTQTCGLSVSTRI-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 |
| (2alpha,7aalpha,11alpha,13beta,14aR*)-(-)-2,3,12,13-Tetrahydro-8-hydroxy-6,7,7a,9,13-pentamethoxy-2,11-diphenyl-11H-furo(2,3-f:4,5-i)bis(1)benzopyran-5(7aH)-one |
| 2,3,12,13-Tetrahydro-8-hydroxy-6,7,7a,9,13-pentamethoxy-2,11-diphenyl-11H-furo(2,3-f:4,5-i)bis(1)benzopyran-5(7aH)-one (2alpha,7aalpha,11alpha,13beta,14aR*)-(-)- |
| 11H-Furo(2,3-f:4,5-i)bis(1)benzopyran-5(7aH)-one, 2,3,12,13-tetrahydro-9-hydroxy-6,7,7a,8,13-pentamethoxy-2,11-diphenyl-, (2alpha,7aalpha,11alpha,13beta,14aR*)-(-)- |
![2D Structure of 11-Hydroxy-5,10,13,14,15-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/cid-3036841.jpg "2D Structure of 11-Hydroxy-5,10,13,14,15-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 | - | 0.7036 | 70.36% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7616 | 76.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8730 | 87.30% |
| OATP1B3 inhibitior | + | 0.8577 | 85.77% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9949 | 99.49% |
| P-glycoprotein inhibitior | + | 0.8794 | 87.94% |
| P-glycoprotein substrate | - | 0.5176 | 51.76% |
| CYP3A4 substrate | + | 0.6793 | 67.93% |
| 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 | + | 0.7340 | 73.40% |
| 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 | - | 0.8840 | 88.40% |
| Skin irritation | - | 0.7189 | 71.89% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3746 | 37.46% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8085 | 80.85% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5595 | 55.95% |
| Acute Oral Toxicity (c) | II | 0.3489 | 34.89% |
| Estrogen receptor binding | + | 0.8160 | 81.60% |
| Androgen receptor binding | + | 0.7577 | 75.77% |
| Thyroid receptor binding | + | 0.6720 | 67.20% |
| Glucocorticoid receptor binding | + | 0.8384 | 83.84% |
| Aromatase binding | + | 0.5741 | 57.41% |
| PPAR gamma | + | 0.8220 | 82.20% |
| Honey bee toxicity | - | 0.7731 | 77.31% |
| Biodegradation | - | 0.9250 | 92.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.07% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.73% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.85% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.88% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.40% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.67% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.20% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.06% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.94% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.49% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.39% | 89.00% |
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 | 3036841 |
| LOTUS | LTS0235608 |
| wikiData | Q104968868 |