5-Methoxy-6-methyl-3-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
| Internal ID | 4fdc55c3-b759-488f-9024-0165c0282a4e |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 5-methoxy-6-methyl-3-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione |
| SMILES (Canonical) | CC1C(C2C(=O)C(=CC1(C2=O)OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC |
| SMILES (Isomeric) | CC1C(C2C(=O)C(=CC1(C2=O)OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC |
| InChI | InChI=1S/C22H26O6/c1-7-8-13-11-22(28-6)12(2)17(18(19(13)23)21(22)24)14-9-15(25-3)20(27-5)16(10-14)26-4/h7,9-12,17-18H,1,8H2,2-6H3 |
| InChI Key | FLIHMBQDBZWUAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O6 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 5-Methoxy-6-methyl-3-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5-methoxy-6-methyl-3-prop-2-enyl-7-345-trimethoxyphenylbicyclo321oct-3-ene-28-dione.jpg "2D Structure of 5-Methoxy-6-methyl-3-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7349 | 73.49% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7924 | 79.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8521 | 85.21% |
| OATP1B3 inhibitior | + | 0.9227 | 92.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7141 | 71.41% |
| P-glycoprotein inhibitior | + | 0.7943 | 79.43% |
| P-glycoprotein substrate | - | 0.7027 | 70.27% |
| CYP3A4 substrate | + | 0.5811 | 58.11% |
| CYP2C9 substrate | - | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8006 | 80.06% |
| CYP3A4 inhibition | + | 0.7717 | 77.17% |
| CYP2C9 inhibition | - | 0.5406 | 54.06% |
| CYP2C19 inhibition | + | 0.7369 | 73.69% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.5698 | 56.98% |
| CYP2C8 inhibition | + | 0.5111 | 51.11% |
| CYP inhibitory promiscuity | + | 0.7599 | 75.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8396 | 83.96% |
| Carcinogenicity (trinary) | Non-required | 0.5582 | 55.82% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7673 | 76.73% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6563 | 65.63% |
| Micronuclear | + | 0.5792 | 57.92% |
| Hepatotoxicity | + | 0.6801 | 68.01% |
| skin sensitisation | - | 0.7238 | 72.38% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6512 | 65.12% |
| Acute Oral Toxicity (c) | III | 0.5311 | 53.11% |
| Estrogen receptor binding | + | 0.8977 | 89.77% |
| Androgen receptor binding | + | 0.6701 | 67.01% |
| Thyroid receptor binding | + | 0.6743 | 67.43% |
| Glucocorticoid receptor binding | + | 0.7870 | 78.70% |
| Aromatase binding | - | 0.5449 | 54.49% |
| PPAR gamma | + | 0.6262 | 62.62% |
| Honey bee toxicity | - | 0.6141 | 61.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 95.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.27% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.35% | 96.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.08% | 82.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.93% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.14% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.09% | 89.34% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.78% | 89.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.12% | 97.05% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.05% | 96.00% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 80.60% | 92.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.23% | 91.07% |
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| PubChem | 73830483 |
| LOTUS | LTS0244345 |
| wikiData | Q105105239 |