1,7-Dihydroxy-14-(3-hydroxy-4,5-dimethoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione
| Internal ID | bce07a52-fc7c-4903-bd25-a0ee069cf5d4 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 1,7-dihydroxy-14-(3-hydroxy-4,5-dimethoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H32O9/c1-24(2)8-7-21(30)26(4)27(24,32)10-9-25(3)28(26,33)14-16-19(37-25)13-18(36-23(16)31)15-11-17(29)22(35-6)20(12-15)34-5/h7-8,11-13,29,32-33H,9-10,14H2,1-6H3 |
| InChI Key | URGMJTWQYIQDDO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O9 |
| Molecular Weight | 512.50 g/mol |
| Exact Mass | 512.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1,7-Dihydroxy-14-(3-hydroxy-4,5-dimethoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9641b0e0-8232-11ee-a4f5-c9e402c93363.jpg "2D Structure of 1,7-Dihydroxy-14-(3-hydroxy-4,5-dimethoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9373 | 93.73% |
| Caco-2 | - | 0.7403 | 74.03% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6488 | 64.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.8299 | 82.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.9821 | 98.21% |
| P-glycoprotein inhibitior | + | 0.7533 | 75.33% |
| P-glycoprotein substrate | - | 0.6016 | 60.16% |
| CYP3A4 substrate | + | 0.7042 | 70.42% |
| CYP2C9 substrate | + | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8619 | 86.19% |
| CYP3A4 inhibition | - | 0.5487 | 54.87% |
| CYP2C9 inhibition | - | 0.8576 | 85.76% |
| CYP2C19 inhibition | - | 0.8655 | 86.55% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | - | 0.7188 | 71.88% |
| CYP2C8 inhibition | + | 0.6514 | 65.14% |
| CYP inhibitory promiscuity | - | 0.9363 | 93.63% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5934 | 59.34% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8620 | 86.20% |
| Skin irritation | - | 0.7420 | 74.20% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4584 | 45.84% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5801 | 58.01% |
| skin sensitisation | - | 0.8879 | 88.79% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6996 | 69.96% |
| Acute Oral Toxicity (c) | I | 0.3643 | 36.43% |
| Estrogen receptor binding | + | 0.8510 | 85.10% |
| Androgen receptor binding | + | 0.7442 | 74.42% |
| Thyroid receptor binding | + | 0.7050 | 70.50% |
| Glucocorticoid receptor binding | + | 0.8045 | 80.45% |
| Aromatase binding | + | 0.8316 | 83.16% |
| PPAR gamma | + | 0.7028 | 70.28% |
| Honey bee toxicity | - | 0.8039 | 80.39% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 99.30% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.08% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.95% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.44% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.78% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.03% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.73% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.08% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.08% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.98% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.59% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.58% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.02% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.57% | 93.40% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.49% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.22% | 99.23% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.38% | 95.53% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.11% | 89.50% |
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 | 163063951 |
| LOTUS | LTS0105132 |
| wikiData | Q104198771 |