(1S,12R)-16,17-dimethoxy-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-hexaene
| Internal ID | 15eace8f-898b-455b-b54f-7e36a2545823 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (1S,12R)-16,17-dimethoxy-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-hexaene |
| SMILES (Canonical) | CC(=CCC1=CC2=C(C(=C1OC)OC)OCC3C2OC4=CC5=C(C=C34)OCO5)C |
| SMILES (Isomeric) | CC(=CCC1=CC2=C(C(=C1OC)OC)OC[C@H]3[C@H]2OC4=CC5=C(C=C34)OCO5)C |
| InChI | InChI=1S/C23H24O6/c1-12(2)5-6-13-7-15-21-16(10-26-22(15)23(25-4)20(13)24-3)14-8-18-19(28-11-27-18)9-17(14)29-21/h5,7-9,16,21H,6,10-11H2,1-4H3/t16-,21+/m1/s1 |
| InChI Key | XWPFSIAQJJWHLN-IERDGZPVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O6 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,12R)-16,17-dimethoxy-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-hexaene](https://plantaedb.com/storage/docs/compounds/2023/11/100bbbe0-83c9-11ee-86dd-ed445105f1f3.jpg "2D Structure of (1S,12R)-16,17-dimethoxy-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-hexaene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.8705 | 87.05% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6120 | 61.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8878 | 88.78% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9300 | 93.00% |
| P-glycoprotein inhibitior | + | 0.8636 | 86.36% |
| P-glycoprotein substrate | - | 0.7772 | 77.72% |
| CYP3A4 substrate | + | 0.5441 | 54.41% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | + | 0.3751 | 37.51% |
| CYP3A4 inhibition | + | 0.8431 | 84.31% |
| CYP2C9 inhibition | + | 0.6261 | 62.61% |
| CYP2C19 inhibition | + | 0.9276 | 92.76% |
| CYP2D6 inhibition | + | 0.5395 | 53.95% |
| CYP1A2 inhibition | + | 0.7524 | 75.24% |
| CYP2C8 inhibition | - | 0.5836 | 58.36% |
| CYP inhibitory promiscuity | + | 0.9431 | 94.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5345 | 53.45% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.8631 | 86.31% |
| Skin irritation | - | 0.7810 | 78.10% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8059 | 80.59% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6321 | 63.21% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7409 | 74.09% |
| Acute Oral Toxicity (c) | III | 0.6098 | 60.98% |
| Estrogen receptor binding | + | 0.8438 | 84.38% |
| Androgen receptor binding | + | 0.5918 | 59.18% |
| Thyroid receptor binding | + | 0.7147 | 71.47% |
| Glucocorticoid receptor binding | + | 0.8303 | 83.03% |
| Aromatase binding | - | 0.6718 | 67.18% |
| PPAR gamma | + | 0.7770 | 77.70% |
| Honey bee toxicity | - | 0.7977 | 79.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 | 98.64% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.93% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.42% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.10% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.71% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.32% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.36% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.82% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.62% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.61% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.16% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.99% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.80% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.23% | 100.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.75% | 92.51% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.04% | 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 | 163025711 |
| LOTUS | LTS0268408 |
| wikiData | Q105343688 |