7-methoxy-8-[(E)-2-[(1R,2R,5R)-2-(7-methoxy-2-oxochromen-8-yl)-1,5-dimethylcyclohex-3-en-1-yl]ethenyl]chromen-2-one
| Internal ID | 7b1eb716-3c12-4843-8107-3b7f0350e5ba |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 7-methoxy-8-[(E)-2-[(1R,2R,5R)-2-(7-methoxy-2-oxochromen-8-yl)-1,5-dimethylcyclohex-3-en-1-yl]ethenyl]chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H28O6/c1-18-5-10-22(27-24(34-4)12-7-20-9-14-26(32)36-29(20)27)30(2,17-18)16-15-21-23(33-3)11-6-19-8-13-25(31)35-28(19)21/h5-16,18,22H,17H2,1-4H3/b16-15+/t18-,22-,30-/m0/s1 |
| InChI Key | RXFTXWCDRFJJIS-OLMWYFNHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H28O6 |
| Molecular Weight | 484.50 g/mol |
| Exact Mass | 484.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 7-methoxy-8-[(E)-2-[(1R,2R,5R)-2-(7-methoxy-2-oxochromen-8-yl)-1,5-dimethylcyclohex-3-en-1-yl]ethenyl]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/238f9d00-85e6-11ee-aec3-a38774baaeef.jpg "2D Structure of 7-methoxy-8-[(E)-2-[(1R,2R,5R)-2-(7-methoxy-2-oxochromen-8-yl)-1,5-dimethylcyclohex-3-en-1-yl]ethenyl]chromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.5432 | 54.32% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6892 | 68.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.9690 | 96.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9916 | 99.16% |
| P-glycoprotein inhibitior | + | 0.9258 | 92.58% |
| P-glycoprotein substrate | - | 0.6154 | 61.54% |
| CYP3A4 substrate | + | 0.6018 | 60.18% |
| CYP2C9 substrate | - | 0.8015 | 80.15% |
| CYP2D6 substrate | - | 0.8242 | 82.42% |
| CYP3A4 inhibition | + | 0.6074 | 60.74% |
| CYP2C9 inhibition | - | 0.8392 | 83.92% |
| CYP2C19 inhibition | - | 0.8154 | 81.54% |
| CYP2D6 inhibition | - | 0.9472 | 94.72% |
| CYP1A2 inhibition | - | 0.7543 | 75.43% |
| CYP2C8 inhibition | + | 0.4813 | 48.13% |
| CYP inhibitory promiscuity | + | 0.5089 | 50.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Danger | 0.5535 | 55.35% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9153 | 91.53% |
| Skin irritation | - | 0.8020 | 80.20% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9645 | 96.45% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5879 | 58.79% |
| skin sensitisation | - | 0.8950 | 89.50% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4910 | 49.10% |
| Acute Oral Toxicity (c) | III | 0.4562 | 45.62% |
| Estrogen receptor binding | + | 0.8107 | 81.07% |
| Androgen receptor binding | + | 0.7999 | 79.99% |
| Thyroid receptor binding | + | 0.7053 | 70.53% |
| Glucocorticoid receptor binding | + | 0.8982 | 89.82% |
| Aromatase binding | + | 0.5634 | 56.34% |
| PPAR gamma | + | 0.7614 | 76.14% |
| Honey bee toxicity | - | 0.7920 | 79.20% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.15% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.78% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.73% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.61% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.92% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.87% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.34% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.12% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.60% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.01% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.19% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.09% | 97.14% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.34% | 98.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.56% | 97.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.45% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.04% | 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 | 163194488 |
| LOTUS | LTS0075948 |
| wikiData | Q105246996 |