5,10-Dihydroxy-8-methoxy-2-propylbenzo[h]chromen-4-one
| Internal ID | ff268c85-a4d3-4678-b1d7-b24132000a7a |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 5,10-dihydroxy-8-methoxy-2-propylbenzo[h]chromen-4-one |
| SMILES (Canonical) | CCCC1=CC(=O)C2=C(O1)C3=C(C=C(C=C3C=C2O)OC)O |
| SMILES (Isomeric) | CCCC1=CC(=O)C2=C(O1)C3=C(C=C(C=C3C=C2O)OC)O |
| InChI | InChI=1S/C17H16O5/c1-3-4-10-7-14(20)16-12(18)6-9-5-11(21-2)8-13(19)15(9)17(16)22-10/h5-8,18-19H,3-4H2,1-2H3 |
| InChI Key | PVCPEINKJJCRCO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H16O5 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5,10-Dihydroxy-8-methoxy-2-propylbenzo[h]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/510-dihydroxy-8-methoxy-2-propylbenzohchromen-4-one.jpg "2D Structure of 5,10-Dihydroxy-8-methoxy-2-propylbenzo[h]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9728 | 97.28% |
| Caco-2 | + | 0.8259 | 82.59% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6032 | 60.32% |
| OATP2B1 inhibitior | - | 0.7114 | 71.14% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | + | 0.9646 | 96.46% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7704 | 77.04% |
| P-glycoprotein inhibitior | - | 0.5668 | 56.68% |
| P-glycoprotein substrate | - | 0.7635 | 76.35% |
| CYP3A4 substrate | - | 0.5155 | 51.55% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8089 | 80.89% |
| CYP3A4 inhibition | + | 0.5199 | 51.99% |
| CYP2C9 inhibition | - | 0.6621 | 66.21% |
| CYP2C19 inhibition | + | 0.5550 | 55.50% |
| CYP2D6 inhibition | - | 0.7467 | 74.67% |
| CYP1A2 inhibition | + | 0.7902 | 79.02% |
| CYP2C8 inhibition | + | 0.4602 | 46.02% |
| CYP inhibitory promiscuity | + | 0.5403 | 54.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6369 | 63.69% |
| Eye corrosion | - | 0.9734 | 97.34% |
| Eye irritation | + | 0.7018 | 70.18% |
| Skin irritation | - | 0.8253 | 82.53% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.5737 | 57.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6892 | 68.92% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6842 | 68.42% |
| skin sensitisation | - | 0.8980 | 89.80% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5275 | 52.75% |
| Acute Oral Toxicity (c) | III | 0.7857 | 78.57% |
| Estrogen receptor binding | + | 0.8742 | 87.42% |
| Androgen receptor binding | + | 0.7839 | 78.39% |
| Thyroid receptor binding | + | 0.5807 | 58.07% |
| Glucocorticoid receptor binding | + | 0.8989 | 89.89% |
| Aromatase binding | + | 0.7716 | 77.16% |
| PPAR gamma | + | 0.8331 | 83.31% |
| Honey bee toxicity | - | 0.8869 | 88.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5732 | 57.32% |
| Fish aquatic toxicity | + | 0.7543 | 75.43% |
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 | 97.49% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.61% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.97% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.61% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.14% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.06% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.76% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.80% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.68% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.83% | 93.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.97% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.46% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.75% | 92.68% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.21% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.05% | 90.71% |
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 | 13917260 |
| LOTUS | LTS0015808 |
| wikiData | Q105215386 |