(3E)-5,6-dihydroxy-3-[3-hydroxy-5-oxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]furan-2-ylidene]-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1-benzofuran-2-one
| Internal ID | 0658bb32-d626-495f-ad47-b4999b7b5301 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (3E)-5,6-dihydroxy-3-[3-hydroxy-5-oxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]furan-2-ylidene]-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1-benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H70O7/c1-34(2)17-11-19-36(5)21-13-23-38(7)25-15-27-40(9)29-31-42-47(54)45(53)33-44-46(52(57)58-49(42)44)50-48(55)43(51(56)59-50)32-30-41(10)28-16-26-39(8)24-14-22-37(6)20-12-18-35(3)4/h17-18,21-22,25-26,29-30,33,53-55H,11-16,19-20,23-24,27-28,31-32H2,1-10H3/b36-21+,37-22+,38-25+,39-26+,40-29+,41-30+,50-46+ |
| InChI Key | ANRTZOOJHNGZJT-QTOBOEDMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H70O7 |
| Molecular Weight | 807.10 g/mol |
| Exact Mass | 806.51215457 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 15.30 |
| Atomic LogP (AlogP) | 14.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of (3E)-5,6-dihydroxy-3-[3-hydroxy-5-oxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]furan-2-ylidene]-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1-benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/8fc46cc0-83ff-11ee-8332-f590db355b05.jpg "2D Structure of (3E)-5,6-dihydroxy-3-[3-hydroxy-5-oxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]furan-2-ylidene]-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1-benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9753 | 97.53% |
| Caco-2 | - | 0.8471 | 84.71% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8221 | 82.21% |
| OATP2B1 inhibitior | + | 0.5745 | 57.45% |
| OATP1B1 inhibitior | + | 0.8067 | 80.67% |
| OATP1B3 inhibitior | + | 0.7920 | 79.20% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9846 | 98.46% |
| P-glycoprotein inhibitior | + | 0.7979 | 79.79% |
| P-glycoprotein substrate | - | 0.7943 | 79.43% |
| CYP3A4 substrate | + | 0.5769 | 57.69% |
| CYP2C9 substrate | - | 0.5895 | 58.95% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | + | 0.5137 | 51.37% |
| CYP2C9 inhibition | + | 0.6442 | 64.42% |
| CYP2C19 inhibition | + | 0.5426 | 54.26% |
| CYP2D6 inhibition | - | 0.8739 | 87.39% |
| CYP1A2 inhibition | + | 0.7351 | 73.51% |
| CYP2C8 inhibition | - | 0.6001 | 60.01% |
| CYP inhibitory promiscuity | - | 0.6516 | 65.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5549 | 55.49% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.7087 | 70.87% |
| Skin corrosion | - | 0.9238 | 92.38% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7158 | 71.58% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.7671 | 76.71% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6345 | 63.45% |
| Acute Oral Toxicity (c) | II | 0.3473 | 34.73% |
| Estrogen receptor binding | + | 0.8119 | 81.19% |
| Androgen receptor binding | + | 0.6852 | 68.52% |
| Thyroid receptor binding | - | 0.5183 | 51.83% |
| Glucocorticoid receptor binding | + | 0.7018 | 70.18% |
| Aromatase binding | + | 0.5643 | 56.43% |
| PPAR gamma | + | 0.6847 | 68.47% |
| Honey bee toxicity | - | 0.8522 | 85.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 | 99.08% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.66% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.09% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.98% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.77% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.94% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.02% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.99% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.76% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.55% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.90% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.08% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102408104 |
| LOTUS | LTS0111911 |
| wikiData | Q104915370 |