5-(3,4-Dihydroxybenzoyl)-7-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-3,3-dimethyl-7-(3-methylbut-2-enyl)-1a,2-dihydrooxireno[2,3-d]chromene-6,8-dione
| Internal ID | 8f47235b-17f8-44c0-8906-4993b51f69c6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 5-(3,4-dihydroxybenzoyl)-7-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-3,3-dimethyl-7-(3-methylbut-2-enyl)-1a,2-dihydrooxireno[2,3-d]chromene-6,8-dione |
| SMILES (Canonical) | CC(=CCCC(=CCC1(C(=O)C(=C2C3(C1=O)C(O3)C(C(O2)(C)C)O)C(=O)C4=CC(=C(C=C4)O)O)CC=C(C)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCC1(C(=O)C(=C2C3(C1=O)C(O3)C(C(O2)(C)C)O)C(=O)C4=CC(=C(C=C4)O)O)CC=C(C)C)C)C |
| InChI | InChI=1S/C33H40O8/c1-18(2)9-8-10-20(5)14-16-32(15-13-19(3)4)26(37)24(25(36)21-11-12-22(34)23(35)17-21)28-33(30(32)39)29(41-33)27(38)31(6,7)40-28/h9,11-14,17,27,29,34-35,38H,8,10,15-16H2,1-7H3 |
| InChI Key | HNCIHRVMBZWZSI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O8 |
| Molecular Weight | 564.70 g/mol |
| Exact Mass | 564.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 5-(3,4-Dihydroxybenzoyl)-7-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-3,3-dimethyl-7-(3-methylbut-2-enyl)-1a,2-dihydrooxireno[2,3-d]chromene-6,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b83893c0-829c-11ee-9113-e3a9e5fb4a81.jpg "2D Structure of 5-(3,4-Dihydroxybenzoyl)-7-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-3,3-dimethyl-7-(3-methylbut-2-enyl)-1a,2-dihydrooxireno[2,3-d]chromene-6,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9716 | 97.16% |
| Caco-2 | - | 0.7847 | 78.47% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7856 | 78.56% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8606 | 86.06% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9305 | 93.05% |
| P-glycoprotein inhibitior | + | 0.7742 | 77.42% |
| P-glycoprotein substrate | - | 0.5387 | 53.87% |
| CYP3A4 substrate | + | 0.6399 | 63.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | - | 0.8421 | 84.21% |
| CYP2C9 inhibition | - | 0.6437 | 64.37% |
| CYP2C19 inhibition | - | 0.6952 | 69.52% |
| CYP2D6 inhibition | - | 0.8908 | 89.08% |
| CYP1A2 inhibition | - | 0.5724 | 57.24% |
| CYP2C8 inhibition | + | 0.6661 | 66.61% |
| CYP inhibitory promiscuity | - | 0.8383 | 83.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6623 | 66.23% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8944 | 89.44% |
| Skin irritation | - | 0.6799 | 67.99% |
| Skin corrosion | - | 0.9227 | 92.27% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6405 | 64.05% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.7448 | 74.48% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6247 | 62.47% |
| Acute Oral Toxicity (c) | III | 0.5208 | 52.08% |
| Estrogen receptor binding | + | 0.7661 | 76.61% |
| Androgen receptor binding | + | 0.7340 | 73.40% |
| Thyroid receptor binding | + | 0.6038 | 60.38% |
| Glucocorticoid receptor binding | + | 0.7712 | 77.12% |
| Aromatase binding | + | 0.7172 | 71.72% |
| PPAR gamma | + | 0.7161 | 71.61% |
| Honey bee toxicity | - | 0.7476 | 74.76% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.41% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.60% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.13% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.41% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.31% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.36% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.00% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.73% | 93.40% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.84% | 85.30% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.03% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.79% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.16% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.11% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.78% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.25% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162820101 |
| LOTUS | LTS0031675 |
| wikiData | Q104168020 |