(7S)-3-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-oxireno[j]isochromen-7-yl (3S)-3-hydroxybutanoate
| Internal ID | 33f09dfc-df3a-4a9d-8623-d647cc1b44f4 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-1aH-oxireno[2,3-j]isochromen-7-yl] (3S)-3-hydroxybutanoate |
| SMILES (Canonical) | CC=CC=CC=CC1=CC2=CC(=O)C(C(=O)C23C(O1)O3)(C)OC(=O)CC(C)O |
| SMILES (Isomeric) | C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@](C(=O)C23C(O1)O3)(C)OC(=O)C[C@H](C)O |
| InChI | InChI=1S/C21H22O7/c1-4-5-6-7-8-9-15-11-14-12-16(23)20(3,27-17(24)10-13(2)22)18(25)21(14)19(26-15)28-21/h4-9,11-13,19,22H,10H2,1-3H3/b5-4+,7-6+,9-8+/t13-,19?,20-,21?/m0/s1 |
| InChI Key | DHOBWLDZMMCUPR-QBINLZOGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H22O7 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEBI:65678 |
| CT-2108A |
| CHEMBL454065 |
| (7S)-3-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-oxireno[j]isochromen-7-yl (3S)-3-hydroxybutanoate |
| BDBM50478476 |
| Q27134161 |
| [(7S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-1aH-oxireno[2,3-j]isochromen-7-yl] (3S)-3-hydroxybutanoate |
![2D Structure of (7S)-3-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-oxireno[j]isochromen-7-yl (3S)-3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4ad95a80-863e-11ee-a59a-2b25e92b93d1.jpg "2D Structure of (7S)-3-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-oxireno[j]isochromen-7-yl (3S)-3-hydroxybutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | - | 0.6310 | 63.10% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6140 | 61.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8310 | 83.10% |
| OATP1B3 inhibitior | + | 0.9124 | 91.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9298 | 92.98% |
| P-glycoprotein inhibitior | + | 0.5746 | 57.46% |
| P-glycoprotein substrate | - | 0.5868 | 58.68% |
| CYP3A4 substrate | + | 0.6405 | 64.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.6600 | 66.00% |
| CYP2C9 inhibition | - | 0.9177 | 91.77% |
| CYP2C19 inhibition | - | 0.9181 | 91.81% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.9286 | 92.86% |
| CYP2C8 inhibition | - | 0.7089 | 70.89% |
| CYP inhibitory promiscuity | - | 0.9228 | 92.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4418 | 44.18% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9624 | 96.24% |
| Skin irritation | - | 0.5965 | 59.65% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3855 | 38.55% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.7177 | 71.77% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6387 | 63.87% |
| Acute Oral Toxicity (c) | III | 0.4852 | 48.52% |
| Estrogen receptor binding | + | 0.6587 | 65.87% |
| Androgen receptor binding | + | 0.6817 | 68.17% |
| Thyroid receptor binding | - | 0.5102 | 51.02% |
| Glucocorticoid receptor binding | + | 0.7430 | 74.30% |
| Aromatase binding | - | 0.5205 | 52.05% |
| PPAR gamma | + | 0.6061 | 60.61% |
| Honey bee toxicity | - | 0.8121 | 81.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8780 | 87.80% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.12% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.26% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.95% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.01% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.81% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.12% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.62% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.09% | 97.25% |
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 | 9977422 |
| LOTUS | LTS0055911 |
| wikiData | Q27134161 |