5,7-Dihydroxy-13-methoxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-15-one
| Internal ID | 99b57711-c421-4d17-bfd0-ee675deb1aae |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 5,7-dihydroxy-13-methoxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-15-one |
| SMILES (Canonical) | COC1CC(=O)C2=C3C14OC5=C6C(=C(C=C5)O)C(C7C(C6(O4)OC3=CC=C2)O7)O |
| SMILES (Isomeric) | COC1CC(=O)C2=C3C14OC5=C6C(=C(C=C5)O)C(C7C(C6(O4)OC3=CC=C2)O7)O |
| InChI | InChI=1S/C21H16O8/c1-25-13-7-10(23)8-3-2-4-11-15(8)20(13)27-12-6-5-9(22)14-16(12)21(28-11,29-20)19-18(26-19)17(14)24/h2-6,13,17-19,22,24H,7H2,1H3 |
| InChI Key | DIBXCWWZBPEJSW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H16O8 |
| Molecular Weight | 396.30 g/mol |
| Exact Mass | 396.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5,7-Dihydroxy-13-methoxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/624d0020-8747-11ee-9b44-41bd85535bac.jpg "2D Structure of 5,7-Dihydroxy-13-methoxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8999 | 89.99% |
| Caco-2 | - | 0.6706 | 67.06% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5350 | 53.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8821 | 88.21% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7562 | 75.62% |
| P-glycoprotein inhibitior | - | 0.6227 | 62.27% |
| P-glycoprotein substrate | - | 0.6471 | 64.71% |
| CYP3A4 substrate | + | 0.6410 | 64.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7728 | 77.28% |
| CYP3A4 inhibition | - | 0.6715 | 67.15% |
| CYP2C9 inhibition | - | 0.9000 | 90.00% |
| CYP2C19 inhibition | - | 0.6572 | 65.72% |
| CYP2D6 inhibition | - | 0.7894 | 78.94% |
| CYP1A2 inhibition | - | 0.7842 | 78.42% |
| CYP2C8 inhibition | + | 0.5058 | 50.58% |
| CYP inhibitory promiscuity | - | 0.8538 | 85.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5898 | 58.98% |
| Eye corrosion | - | 0.9777 | 97.77% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.6622 | 66.22% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | + | 0.6036 | 60.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7704 | 77.04% |
| Micronuclear | + | 0.6859 | 68.59% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8271 | 82.71% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.8156 | 81.56% |
| Acute Oral Toxicity (c) | III | 0.6600 | 66.00% |
| Estrogen receptor binding | + | 0.8384 | 83.84% |
| Androgen receptor binding | + | 0.7156 | 71.56% |
| Thyroid receptor binding | - | 0.5596 | 55.96% |
| Glucocorticoid receptor binding | + | 0.7713 | 77.13% |
| Aromatase binding | + | 0.6758 | 67.58% |
| PPAR gamma | + | 0.8089 | 80.89% |
| Honey bee toxicity | - | 0.8362 | 83.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7884 | 78.84% |
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 | 98.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.81% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.19% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.77% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.20% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.69% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.52% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.30% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.43% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.05% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.34% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.47% | 97.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.42% | 99.15% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.56% | 93.31% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.75% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.27% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.84% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.23% | 94.73% |
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 | 14845979 |
| LOTUS | LTS0133074 |
| wikiData | Q103818407 |