2,3,4a,6,7,8-Hexaahydro-pyrano[2,3-b]cyclopenta[d]pyran-9-one
| Internal ID | b78a9791-c134-4ebc-ae9c-8f61bbae3e72 |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | 8,10-dioxatricyclo[7.4.0.02,6]trideca-1(13),2(6)-dien-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O3/c12-9-4-3-7-6-14-11-8(10(7)9)2-1-5-13-11/h2,11H,1,3-6H2 |
| InChI Key | BIPYWAFKMCFYPZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O3 |
| Molecular Weight | 192.21 g/mol |
| Exact Mass | 192.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,3,4a,6,7,8-Hexaahydro-pyrano[2,3-b]cyclopenta[d]pyran-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/234a678-hexaahydro-pyrano23-bcyclopentadpyran-9-one.jpg "2D Structure of 2,3,4a,6,7,8-Hexaahydro-pyrano[2,3-b]cyclopenta[d]pyran-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.8887 | 88.87% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7270 | 72.70% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9445 | 94.45% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8020 | 80.20% |
| P-glycoprotein inhibitior | - | 0.9285 | 92.85% |
| P-glycoprotein substrate | - | 0.9490 | 94.90% |
| CYP3A4 substrate | - | 0.5341 | 53.41% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8436 | 84.36% |
| CYP3A4 inhibition | - | 0.8688 | 86.88% |
| CYP2C9 inhibition | - | 0.8726 | 87.26% |
| CYP2C19 inhibition | - | 0.7044 | 70.44% |
| CYP2D6 inhibition | - | 0.8113 | 81.13% |
| CYP1A2 inhibition | - | 0.6512 | 65.12% |
| CYP2C8 inhibition | - | 0.9183 | 91.83% |
| CYP inhibitory promiscuity | - | 0.7730 | 77.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6116 | 61.16% |
| Eye corrosion | - | 0.8429 | 84.29% |
| Eye irritation | + | 0.8669 | 86.69% |
| Skin irritation | - | 0.8213 | 82.13% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | + | 0.6356 | 63.56% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6611 | 66.11% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6971 | 69.71% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6959 | 69.59% |
| Acute Oral Toxicity (c) | III | 0.4429 | 44.29% |
| Estrogen receptor binding | - | 0.7756 | 77.56% |
| Androgen receptor binding | - | 0.6348 | 63.48% |
| Thyroid receptor binding | - | 0.5987 | 59.87% |
| Glucocorticoid receptor binding | - | 0.7242 | 72.42% |
| Aromatase binding | - | 0.8910 | 89.10% |
| PPAR gamma | - | 0.4911 | 49.11% |
| Honey bee toxicity | - | 0.7424 | 74.24% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8176 | 81.76% |
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 | 91.00% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.40% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.94% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.56% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.30% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.51% | 89.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.50% | 88.84% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.60% | 85.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.02% | 100.00% |
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 | 139584004 |
| LOTUS | LTS0051428 |
| wikiData | Q105162085 |