3-(4,8-Dimethylnona-3,7-dienyl)-3,6,7-trimethyl-10-(3,7,11-trimethyldodeca-2,6,10-trienyl)-[1]benzofuro[2,3-f]chromene-5,9-diol
| Internal ID | 3e39ae1c-118b-47f3-aaee-55184de105ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-(4,8-dimethylnona-3,7-dienyl)-3,6,7-trimethyl-10-(3,7,11-trimethyldodeca-2,6,10-trienyl)-[1]benzofuro[2,3-f]chromene-5,9-diol |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C3=C(C(=C4C(=C3O2)C=CC(O4)(C)CCC=C(C)CCC=C(C)C)O)C)CC=C(C)CCC=C(C)CCC=C(C)C)O |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C3=C(C(=C4C(=C3O2)C=CC(O4)(C)CCC=C(C)CCC=C(C)C)O)C)CC=C(C)CCC=C(C)CCC=C(C)C)O |
| InChI | InChI=1S/C44H58O4/c1-28(2)15-11-17-30(5)19-13-20-32(7)22-23-35-37(45)27-33(8)38-39-34(9)40(46)43-36(42(39)47-41(35)38)24-26-44(10,48-43)25-14-21-31(6)18-12-16-29(3)4/h15-16,19,21-22,24,26-27,45-46H,11-14,17-18,20,23,25H2,1-10H3 |
| InChI Key | URKKJJQZOARVCY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H58O4 |
| Molecular Weight | 650.90 g/mol |
| Exact Mass | 650.43351033 g/mol |
| Topological Polar Surface Area (TPSA) | 62.80 Ų |
| XlogP | 14.10 |
| Atomic LogP (AlogP) | 13.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 3-(4,8-Dimethylnona-3,7-dienyl)-3,6,7-trimethyl-10-(3,7,11-trimethyldodeca-2,6,10-trienyl)-[1]benzofuro[2,3-f]chromene-5,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/bcf68650-861c-11ee-875c-5fcdeed72ba3.jpg "2D Structure of 3-(4,8-Dimethylnona-3,7-dienyl)-3,6,7-trimethyl-10-(3,7,11-trimethyldodeca-2,6,10-trienyl)-[1]benzofuro[2,3-f]chromene-5,9-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.8009 | 80.09% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7728 | 77.28% |
| OATP2B1 inhibitior | - | 0.5699 | 56.99% |
| OATP1B1 inhibitior | + | 0.7431 | 74.31% |
| OATP1B3 inhibitior | + | 0.8401 | 84.01% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6814 | 68.14% |
| BSEP inhibitior | + | 0.9905 | 99.05% |
| P-glycoprotein inhibitior | + | 0.8433 | 84.33% |
| P-glycoprotein substrate | + | 0.5071 | 50.71% |
| CYP3A4 substrate | + | 0.6596 | 65.96% |
| CYP2C9 substrate | - | 0.6140 | 61.40% |
| CYP2D6 substrate | - | 0.6614 | 66.14% |
| CYP3A4 inhibition | - | 0.7233 | 72.33% |
| CYP2C9 inhibition | - | 0.7334 | 73.34% |
| CYP2C19 inhibition | - | 0.7394 | 73.94% |
| CYP2D6 inhibition | - | 0.8840 | 88.40% |
| CYP1A2 inhibition | + | 0.5509 | 55.09% |
| CYP2C8 inhibition | + | 0.7168 | 71.68% |
| CYP inhibitory promiscuity | - | 0.5148 | 51.48% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5619 | 56.19% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.8901 | 89.01% |
| Skin irritation | - | 0.7081 | 70.81% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8267 | 82.67% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7859 | 78.59% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9475 | 94.75% |
| Acute Oral Toxicity (c) | III | 0.3559 | 35.59% |
| Estrogen receptor binding | + | 0.7840 | 78.40% |
| Androgen receptor binding | + | 0.6985 | 69.85% |
| Thyroid receptor binding | + | 0.5801 | 58.01% |
| Glucocorticoid receptor binding | + | 0.8137 | 81.37% |
| Aromatase binding | + | 0.6304 | 63.04% |
| PPAR gamma | + | 0.6871 | 68.71% |
| Honey bee toxicity | - | 0.7345 | 73.45% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 99.51% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.81% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.99% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.97% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.03% | 83.57% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.38% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.60% | 92.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.25% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.94% | 95.17% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.54% | 95.34% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.13% | 99.15% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.50% | 91.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.54% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.34% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.14% | 96.95% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.99% | 93.18% |
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 | 78097885 |
| LOTUS | LTS0169548 |
| wikiData | Q104198785 |