(1R,12R)-17-methoxy-15-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
| Internal ID | 89d2805b-0e54-440a-842a-4bbd8258d950 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (1R,12R)-17-methoxy-15-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O6/c1-11(2)4-5-12-6-14-20-15(9-25-21(14)22(24-3)19(12)23)13-7-17-18(27-10-26-17)8-16(13)28-20/h4,6-8,15,20,23H,5,9-10H2,1-3H3/t15-,20-/m0/s1 |
| InChI Key | DFYMDQGSLUSMGL-YWZLYKJASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H22O6 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,12R)-17-methoxy-15-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/11d02680-8648-11ee-8888-0d20012d3e70.jpg "2D Structure of (1R,12R)-17-methoxy-15-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9802 | 98.02% |
| Caco-2 | + | 0.7251 | 72.51% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6630 | 66.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8405 | 84.05% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8289 | 82.89% |
| P-glycoprotein inhibitior | + | 0.7036 | 70.36% |
| P-glycoprotein substrate | - | 0.7240 | 72.40% |
| CYP3A4 substrate | + | 0.5776 | 57.76% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | + | 0.3715 | 37.15% |
| CYP3A4 inhibition | + | 0.7420 | 74.20% |
| CYP2C9 inhibition | + | 0.7073 | 70.73% |
| CYP2C19 inhibition | + | 0.8940 | 89.40% |
| CYP2D6 inhibition | - | 0.5346 | 53.46% |
| CYP1A2 inhibition | + | 0.5723 | 57.23% |
| CYP2C8 inhibition | + | 0.5486 | 54.86% |
| CYP inhibitory promiscuity | + | 0.8528 | 85.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5800 | 58.00% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.7700 | 77.00% |
| Skin irritation | - | 0.7813 | 78.13% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3772 | 37.72% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6993 | 69.93% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7793 | 77.93% |
| Acute Oral Toxicity (c) | III | 0.5937 | 59.37% |
| Estrogen receptor binding | + | 0.8980 | 89.80% |
| Androgen receptor binding | + | 0.5985 | 59.85% |
| Thyroid receptor binding | + | 0.7246 | 72.46% |
| Glucocorticoid receptor binding | + | 0.8261 | 82.61% |
| Aromatase binding | - | 0.5308 | 53.08% |
| PPAR gamma | + | 0.8119 | 81.19% |
| Honey bee toxicity | - | 0.8033 | 80.33% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 | 99.55% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.36% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.82% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.13% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.70% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.09% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.99% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.24% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.51% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.06% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.11% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.94% | 95.93% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.32% | 80.96% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.60% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.99% | 95.56% |
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 | 101324842 |
| LOTUS | LTS0161854 |
| wikiData | Q104978449 |