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-heptaene-5,7,15-triol
| Internal ID | c525c73e-e34c-48bc-9c4f-da5976f09c0b |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 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-heptaene-5,7,15-triol |
| SMILES (Canonical) | C1=CC2=C3C(=C1)OC45C6C(O6)C(C7=C(C=CC(=C74)OC3(O5)C=CC2O)O)O |
| SMILES (Isomeric) | C1=CC2=C3C(=C1)OC45C6C(O6)C(C7=C(C=CC(=C74)OC3(O5)C=CC2O)O)O |
| InChI | InChI=1S/C20H14O7/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/h1-7,9,16-18,21-23H |
| InChI Key | YYUIJBSRPPKHNR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H14O7 |
| Molecular Weight | 366.30 g/mol |
| Exact Mass | 366.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 129240-52-4 |
| DTXSID20926354 |
| 8a,9a-Dihydro-1H,8H-3a,9b-epoxynaphtho[1,8-bc]oxireno[2,3]naphtho[1,8-fg][1,5]dioxocine-1,7,8-triol |
![2D Structure of 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-heptaene-5,7,15-triol](https://plantaedb.com/storage/docs/compounds/2023/11/61aa4be0-857a-11ee-aac2-17554977f361.jpg "2D Structure of 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-heptaene-5,7,15-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8509 | 85.09% |
| Caco-2 | - | 0.6947 | 69.47% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4159 | 41.59% |
| OATP2B1 inhibitior | - | 0.7187 | 71.87% |
| OATP1B1 inhibitior | + | 0.8916 | 89.16% |
| OATP1B3 inhibitior | + | 0.9149 | 91.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6981 | 69.81% |
| P-glycoprotein inhibitior | - | 0.6053 | 60.53% |
| P-glycoprotein substrate | - | 0.7069 | 70.69% |
| CYP3A4 substrate | + | 0.6043 | 60.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7524 | 75.24% |
| CYP3A4 inhibition | - | 0.6548 | 65.48% |
| CYP2C9 inhibition | - | 0.7109 | 71.09% |
| CYP2C19 inhibition | - | 0.5996 | 59.96% |
| CYP2D6 inhibition | - | 0.8607 | 86.07% |
| CYP1A2 inhibition | - | 0.8367 | 83.67% |
| CYP2C8 inhibition | + | 0.5697 | 56.97% |
| CYP inhibitory promiscuity | - | 0.6538 | 65.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5827 | 58.27% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | + | 0.5311 | 53.11% |
| Skin irritation | - | 0.5285 | 52.85% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7500 | 75.00% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6619 | 66.19% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6880 | 68.80% |
| Acute Oral Toxicity (c) | II | 0.4139 | 41.39% |
| Estrogen receptor binding | + | 0.7583 | 75.83% |
| Androgen receptor binding | + | 0.6739 | 67.39% |
| Thyroid receptor binding | + | 0.7151 | 71.51% |
| Glucocorticoid receptor binding | + | 0.7028 | 70.28% |
| Aromatase binding | + | 0.7560 | 75.60% |
| PPAR gamma | + | 0.8656 | 86.56% |
| Honey bee toxicity | - | 0.8382 | 83.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9219 | 92.19% |
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 | 98.60% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.28% | 83.82% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.93% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.79% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.36% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.80% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.24% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.64% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.45% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.93% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 180489 |
| LOTUS | LTS0035039 |
| wikiData | Q82900865 |