5,7-Dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-15-one
| Internal ID | 2088c8d5-0d40-4f3e-b30b-c7ba989ddbe3 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 5,7-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-15-one |
| SMILES (Canonical) | C1=CC2=C3C(=C1)OC45C6C(O6)C(C7=C(C=CC(=C74)OC3(O5)C=CC2=O)O)O |
| SMILES (Isomeric) | C1=CC2=C3C(=C1)OC45C6C(O6)C(C7=C(C=CC(=C74)OC3(O5)C=CC2=O)O)O |
| InChI | InChI=1S/C20H12O7/c21-9-6-7-19-14-8(9)2-1-3-11(14)26-20(27-19)15-12(25-19)5-4-10(22)13(15)16(23)17-18(20)24-17/h1-7,16-18,22-23H |
| InChI Key | PEMPTCPFSPBRLS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H12O7 |
| Molecular Weight | 364.30 g/mol |
| Exact Mass | 364.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 97.80 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,7-Dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/35e6cf90-865b-11ee-bd46-b171a0ac4bbb.jpg "2D Structure of 5,7-Dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8951 | 89.51% |
| Caco-2 | - | 0.7085 | 70.85% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4948 | 49.48% |
| OATP2B1 inhibitior | - | 0.7183 | 71.83% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.9011 | 90.11% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4782 | 47.82% |
| P-glycoprotein inhibitior | - | 0.6450 | 64.50% |
| P-glycoprotein substrate | - | 0.6910 | 69.10% |
| CYP3A4 substrate | + | 0.6245 | 62.45% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | + | 0.5255 | 52.55% |
| CYP2C9 inhibition | - | 0.7526 | 75.26% |
| CYP2C19 inhibition | - | 0.6438 | 64.38% |
| CYP2D6 inhibition | - | 0.8878 | 88.78% |
| CYP1A2 inhibition | - | 0.8709 | 87.09% |
| CYP2C8 inhibition | - | 0.5855 | 58.55% |
| CYP inhibitory promiscuity | - | 0.7255 | 72.55% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6104 | 61.04% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.5349 | 53.49% |
| Skin irritation | + | 0.4910 | 49.10% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | + | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8491 | 84.91% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6575 | 65.75% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.8008 | 80.08% |
| Acute Oral Toxicity (c) | II | 0.4666 | 46.66% |
| Estrogen receptor binding | + | 0.7984 | 79.84% |
| Androgen receptor binding | + | 0.6786 | 67.86% |
| Thyroid receptor binding | + | 0.5661 | 56.61% |
| Glucocorticoid receptor binding | + | 0.7785 | 77.85% |
| Aromatase binding | + | 0.7204 | 72.04% |
| PPAR gamma | + | 0.8488 | 84.88% |
| Honey bee toxicity | - | 0.8491 | 84.91% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9432 | 94.32% |
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 | 97.47% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.30% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.02% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.82% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.30% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.06% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.43% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.47% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.60% | 94.73% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.51% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.46% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.32% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14845974 |
| LOTUS | LTS0243083 |
| wikiData | Q104194513 |