1,3,7-Trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione
| Internal ID | 5e697221-c8d7-47f6-b03c-ab2c2001288d |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 1,3,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O8/c1-23(2)20(28)13-21(29)25(4)26(23,31)11-10-24(3)27(25,32)14-17-19(35-24)12-18(34-22(17)30)15-6-8-16(33-5)9-7-15/h6-9,12,21,29,31-32H,10-11,13-14H2,1-5H3 |
| InChI Key | LKHIHSHYTDXNHA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O8 |
| Molecular Weight | 484.50 g/mol |
| Exact Mass | 484.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1,3,7-Trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5dcf2930-85b2-11ee-8d03-cfa80f18764c.jpg "2D Structure of 1,3,7-Trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9121 | 91.21% |
| Caco-2 | - | 0.6890 | 68.90% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6841 | 68.41% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9161 | 91.61% |
| OATP1B3 inhibitior | + | 0.8442 | 84.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.9668 | 96.68% |
| P-glycoprotein inhibitior | + | 0.6830 | 68.30% |
| P-glycoprotein substrate | - | 0.6664 | 66.64% |
| CYP3A4 substrate | + | 0.7068 | 70.68% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8324 | 83.24% |
| CYP3A4 inhibition | - | 0.6344 | 63.44% |
| CYP2C9 inhibition | - | 0.8704 | 87.04% |
| CYP2C19 inhibition | - | 0.8940 | 89.40% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.6806 | 68.06% |
| CYP2C8 inhibition | + | 0.5265 | 52.65% |
| CYP inhibitory promiscuity | - | 0.9615 | 96.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6454 | 64.54% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9091 | 90.91% |
| Skin irritation | - | 0.7566 | 75.66% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8309 | 83.09% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6175 | 61.75% |
| skin sensitisation | - | 0.9120 | 91.20% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4641 | 46.41% |
| Acute Oral Toxicity (c) | II | 0.3182 | 31.82% |
| Estrogen receptor binding | + | 0.8259 | 82.59% |
| Androgen receptor binding | + | 0.8008 | 80.08% |
| Thyroid receptor binding | + | 0.6579 | 65.79% |
| Glucocorticoid receptor binding | + | 0.7594 | 75.94% |
| Aromatase binding | + | 0.7909 | 79.09% |
| PPAR gamma | + | 0.6649 | 66.49% |
| Honey bee toxicity | - | 0.7754 | 77.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 | 98.89% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.70% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.16% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.24% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.67% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.30% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.37% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.79% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.50% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.42% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.28% | 93.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.75% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.21% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.91% | 92.62% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.58% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.58% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.28% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.35% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.10% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.06% | 96.95% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.13% | 95.53% |
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 | 162886272 |
| LOTUS | LTS0255610 |
| wikiData | Q105153062 |