[(1S,3S,5S,6R,7S,8S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-2-oxo-5-prop-2-enyl-8-bicyclo[3.2.1]octanyl] acetate
| Internal ID | a677fca8-f208-42d2-af62-3ba26237bbd7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | [(1S,3S,5S,6R,7S,8S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-2-oxo-5-prop-2-enyl-8-bicyclo[3.2.1]octanyl] acetate |
| SMILES (Canonical) | CC1C(C2(C(C1(CC(C2=O)OC)CC=C)OC(=O)C)OC)C3=CC(=C(C=C3)OC)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@]2([C@H]([C@]1(C[C@@H](C2=O)OC)CC=C)OC(=O)C)OC)C3=CC(=C(C=C3)OC)OC |
| InChI | InChI=1S/C24H32O7/c1-8-11-23-13-19(29-6)21(26)24(30-7,22(23)31-15(3)25)20(14(23)2)16-9-10-17(27-4)18(12-16)28-5/h8-10,12,14,19-20,22H,1,11,13H2,2-7H3/t14-,19+,20+,22+,23+,24-/m1/s1 |
| InChI Key | BPYVAFSAQBOGPV-DLSWQBMISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O7 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5S,6R,7S,8S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-2-oxo-5-prop-2-enyl-8-bicyclo[3.2.1]octanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0f2081c0-853e-11ee-beb7-f5ca0172febb.jpg "2D Structure of [(1S,3S,5S,6R,7S,8S)-7-(3,4-dimethoxyphenyl)-1,3-dimethoxy-6-methyl-2-oxo-5-prop-2-enyl-8-bicyclo[3.2.1]octanyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.5627 | 56.27% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7409 | 74.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8833 | 88.33% |
| OATP1B3 inhibitior | + | 0.8778 | 87.78% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8367 | 83.67% |
| P-glycoprotein inhibitior | + | 0.7929 | 79.29% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6428 | 64.28% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8323 | 83.23% |
| CYP3A4 inhibition | + | 0.7175 | 71.75% |
| CYP2C9 inhibition | - | 0.8223 | 82.23% |
| CYP2C19 inhibition | - | 0.6336 | 63.36% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.8205 | 82.05% |
| CYP2C8 inhibition | + | 0.5542 | 55.42% |
| CYP inhibitory promiscuity | - | 0.6768 | 67.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8574 | 85.74% |
| Carcinogenicity (trinary) | Non-required | 0.5500 | 55.00% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9076 | 90.76% |
| Skin irritation | - | 0.7732 | 77.32% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6964 | 69.64% |
| Micronuclear | - | 0.5323 | 53.23% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.8065 | 80.65% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6083 | 60.83% |
| Acute Oral Toxicity (c) | III | 0.4947 | 49.47% |
| Estrogen receptor binding | + | 0.8747 | 87.47% |
| Androgen receptor binding | + | 0.7163 | 71.63% |
| Thyroid receptor binding | + | 0.6854 | 68.54% |
| Glucocorticoid receptor binding | + | 0.7594 | 75.94% |
| Aromatase binding | + | 0.6329 | 63.29% |
| PPAR gamma | + | 0.6155 | 61.55% |
| Honey bee toxicity | - | 0.7350 | 73.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.72% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.54% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.47% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.90% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.43% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.92% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.75% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.99% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.86% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.56% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.52% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.89% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.54% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.02% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.39% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.36% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.26% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163057639 |
| LOTUS | LTS0011427 |
| wikiData | Q104944224 |