7,7,13,18,21-Pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione
| Internal ID | 3c97193d-38b6-4b17-9d1a-e52a66ca036a |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26O7/c1-10-18-16-17-19(28-10)30-20(26)22(17,4)8-13-23(16,5)14(29-18)6-11-12(24(13)9-27-24)7-15(25)31-21(11,2)3/h6-7,10,13-14,17,19H,8-9H2,1-5H3 |
| InChI Key | RGQOTIXSCBSMSR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26O7 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7,7,13,18,21-Pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/53de0930-8557-11ee-83d1-736321f13141.jpg "2D Structure of 7,7,13,18,21-Pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7689 | 76.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.9638 | 96.38% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4733 | 47.33% |
| P-glycoprotein inhibitior | + | 0.5815 | 58.15% |
| P-glycoprotein substrate | + | 0.5117 | 51.17% |
| CYP3A4 substrate | + | 0.6817 | 68.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8726 | 87.26% |
| CYP3A4 inhibition | - | 0.7024 | 70.24% |
| CYP2C9 inhibition | - | 0.7852 | 78.52% |
| CYP2C19 inhibition | - | 0.8254 | 82.54% |
| CYP2D6 inhibition | - | 0.9234 | 92.34% |
| CYP1A2 inhibition | - | 0.7344 | 73.44% |
| CYP2C8 inhibition | - | 0.5835 | 58.35% |
| CYP inhibitory promiscuity | - | 0.8258 | 82.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5477 | 54.77% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.8814 | 88.14% |
| Skin irritation | - | 0.6314 | 63.14% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5468 | 54.68% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.7289 | 72.89% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7692 | 76.92% |
| Acute Oral Toxicity (c) | I | 0.3764 | 37.64% |
| Estrogen receptor binding | + | 0.8478 | 84.78% |
| Androgen receptor binding | + | 0.7145 | 71.45% |
| Thyroid receptor binding | + | 0.6997 | 69.97% |
| Glucocorticoid receptor binding | + | 0.7806 | 78.06% |
| Aromatase binding | + | 0.5980 | 59.80% |
| PPAR gamma | + | 0.6918 | 69.18% |
| Honey bee toxicity | - | 0.7027 | 70.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 97.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.46% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.77% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.66% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.21% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.08% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.96% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.47% | 99.23% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.10% | 94.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.80% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.69% | 95.93% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.10% | 90.93% |
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 | 162823076 |
| LOTUS | LTS0170619 |
| wikiData | Q104196576 |