6,7-Dihydro-[1,3]dioxolo[4,5-h]chromen-8-one
| Internal ID | d99ac25f-4f8f-44c3-8271-962797b6b2b2 |
| Taxonomy | Phenylpropanoids and polyketides > 3,4-dihydrocoumarins |
| IUPAC Name | 6,7-dihydro-[1,3]dioxolo[4,5-h]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H8O4/c11-8-4-2-6-1-3-7-10(9(6)14-8)13-5-12-7/h1,3H,2,4-5H2 |
| InChI Key | YJVZNOPAXXZMCW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H8O4 |
| Molecular Weight | 192.17 g/mol |
| Exact Mass | 192.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6,7-Dihydro-[1,3]dioxolo[4,5-h]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/67-dihydro-13dioxolo45-hchromen-8-one.jpg "2D Structure of 6,7-Dihydro-[1,3]dioxolo[4,5-h]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.8874 | 88.74% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7912 | 79.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9435 | 94.35% |
| OATP1B3 inhibitior | + | 0.9595 | 95.95% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8904 | 89.04% |
| P-glycoprotein inhibitior | - | 0.9775 | 97.75% |
| P-glycoprotein substrate | - | 0.9816 | 98.16% |
| CYP3A4 substrate | - | 0.6201 | 62.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7958 | 79.58% |
| CYP3A4 inhibition | + | 0.6461 | 64.61% |
| CYP2C9 inhibition | + | 0.6043 | 60.43% |
| CYP2C19 inhibition | + | 0.7045 | 70.45% |
| CYP2D6 inhibition | + | 0.6981 | 69.81% |
| CYP1A2 inhibition | + | 0.8944 | 89.44% |
| CYP2C8 inhibition | - | 0.9648 | 96.48% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4678 | 46.78% |
| Eye corrosion | - | 0.9432 | 94.32% |
| Eye irritation | + | 0.9836 | 98.36% |
| Skin irritation | - | 0.6838 | 68.38% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6904 | 69.04% |
| Micronuclear | - | 0.5967 | 59.67% |
| Hepatotoxicity | + | 0.5315 | 53.15% |
| skin sensitisation | - | 0.5945 | 59.45% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6591 | 65.91% |
| Acute Oral Toxicity (c) | III | 0.6285 | 62.85% |
| Estrogen receptor binding | - | 0.7443 | 74.43% |
| Androgen receptor binding | - | 0.5161 | 51.61% |
| Thyroid receptor binding | - | 0.7094 | 70.94% |
| Glucocorticoid receptor binding | - | 0.6644 | 66.44% |
| Aromatase binding | - | 0.7366 | 73.66% |
| PPAR gamma | - | 0.5483 | 54.83% |
| Honey bee toxicity | - | 0.8857 | 88.57% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4253 | 42.53% |
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 | 93.46% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.16% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.15% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.74% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.70% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.55% | 93.40% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.90% | 82.67% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.22% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.73% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.18% | 98.95% |
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 | 16638100 |
| LOTUS | LTS0208048 |
| wikiData | Q105349504 |