2-hydroxy-6-methyl-6-(4-methylpent-3-enyl)-7,8-dihydro-6aH-benzo[c]chromen-9-one
| Internal ID | 827ca597-a2a2-4583-a541-8573b69d3dd2 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 2-hydroxy-6-methyl-6-(4-methylpent-3-enyl)-7,8-dihydro-6aH-benzo[c]chromen-9-one |
| SMILES (Canonical) | CC(=CCCC1(C2CCC(=O)C=C2C3=C(O1)C=CC(=C3)O)C)C |
| SMILES (Isomeric) | CC(=CCCC1(C2CCC(=O)C=C2C3=C(O1)C=CC(=C3)O)C)C |
| InChI | InChI=1S/C20H24O3/c1-13(2)5-4-10-20(3)18-8-6-14(21)11-16(18)17-12-15(22)7-9-19(17)23-20/h5,7,9,11-12,18,22H,4,6,8,10H2,1-3H3 |
| InChI Key | CPUBGSFPXHYHTG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O3 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-hydroxy-6-methyl-6-(4-methylpent-3-enyl)-7,8-dihydro-6aH-benzo[c]chromen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-6-methyl-6-4-methylpent-3-enyl-78-dihydro-6ah-benzocchromen-9-one.jpg "2D Structure of 2-hydroxy-6-methyl-6-(4-methylpent-3-enyl)-7,8-dihydro-6aH-benzo[c]chromen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.7486 | 74.86% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7411 | 74.11% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.7631 | 76.31% |
| OATP1B3 inhibitior | + | 0.9654 | 96.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5855 | 58.55% |
| P-glycoprotein inhibitior | - | 0.7363 | 73.63% |
| P-glycoprotein substrate | - | 0.5969 | 59.69% |
| CYP3A4 substrate | + | 0.6581 | 65.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7973 | 79.73% |
| CYP3A4 inhibition | - | 0.6199 | 61.99% |
| CYP2C9 inhibition | - | 0.6813 | 68.13% |
| CYP2C19 inhibition | - | 0.5175 | 51.75% |
| CYP2D6 inhibition | - | 0.8201 | 82.01% |
| CYP1A2 inhibition | - | 0.5533 | 55.33% |
| CYP2C8 inhibition | + | 0.4614 | 46.14% |
| CYP inhibitory promiscuity | - | 0.6213 | 62.13% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7017 | 70.17% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8325 | 83.25% |
| Skin irritation | - | 0.7135 | 71.35% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6462 | 64.62% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.6293 | 62.93% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6180 | 61.80% |
| Acute Oral Toxicity (c) | III | 0.6737 | 67.37% |
| Estrogen receptor binding | + | 0.6837 | 68.37% |
| Androgen receptor binding | + | 0.6289 | 62.89% |
| Thyroid receptor binding | + | 0.6549 | 65.49% |
| Glucocorticoid receptor binding | + | 0.6792 | 67.92% |
| Aromatase binding | - | 0.4923 | 49.23% |
| PPAR gamma | + | 0.6910 | 69.10% |
| Honey bee toxicity | - | 0.8509 | 85.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 99.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.05% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.83% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.46% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.29% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.78% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.80% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.43% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.23% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.00% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.90% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.76% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.06% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.87% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682399 |
| LOTUS | LTS0090104 |
| wikiData | Q104967757 |