CID 146684097
| Internal ID | 58c38c83-80a7-46bf-96ec-22d00b5fa296 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (3S)-5-(3-hydroxy-5-methylphenoxy)-2,2,7-trimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromen-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O4/c1-14(2)7-8-19-16(4)11-21-20(13-22(26)24(5,6)28-21)23(19)27-18-10-15(3)9-17(25)12-18/h7,9-12,22,25-26H,8,13H2,1-6H3/t22-/m0/s1 |
| InChI Key | ZNFWPTJQFCVUHJ-QFIPXVFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O4 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.6115 | 61.15% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6413 | 64.13% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.8450 | 84.50% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8660 | 86.60% |
| P-glycoprotein inhibitior | - | 0.5070 | 50.70% |
| P-glycoprotein substrate | - | 0.7888 | 78.88% |
| CYP3A4 substrate | + | 0.6169 | 61.69% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | + | 0.4585 | 45.85% |
| CYP3A4 inhibition | - | 0.8810 | 88.10% |
| CYP2C9 inhibition | - | 0.5996 | 59.96% |
| CYP2C19 inhibition | + | 0.7482 | 74.82% |
| CYP2D6 inhibition | - | 0.7079 | 70.79% |
| CYP1A2 inhibition | + | 0.5599 | 55.99% |
| CYP2C8 inhibition | + | 0.7067 | 70.67% |
| CYP inhibitory promiscuity | + | 0.6345 | 63.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6846 | 68.46% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.5573 | 55.73% |
| Skin irritation | - | 0.7633 | 76.33% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7206 | 72.06% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6852 | 68.52% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5690 | 56.90% |
| Acute Oral Toxicity (c) | III | 0.5873 | 58.73% |
| Estrogen receptor binding | + | 0.7909 | 79.09% |
| Androgen receptor binding | + | 0.6953 | 69.53% |
| Thyroid receptor binding | + | 0.6928 | 69.28% |
| Glucocorticoid receptor binding | + | 0.7741 | 77.41% |
| Aromatase binding | + | 0.6543 | 65.43% |
| PPAR gamma | + | 0.9212 | 92.12% |
| Honey bee toxicity | - | 0.6841 | 68.41% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9823 | 98.23% |
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 | 99.53% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 94.91% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.10% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.09% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.02% | 97.93% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.40% | 92.68% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.66% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.82% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.49% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.14% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.63% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.54% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.43% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.44% | 94.80% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.69% | 95.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.24% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.83% | 92.94% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.79% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.80% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.73% | 91.07% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.30% | 85.00% |
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 | 146684097 |
| LOTUS | LTS0060002 |
| wikiData | Q105380044 |