(1R,6S,13R)-17-methoxy-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14,16,18-hexaen-16-ol
| Internal ID | d1d05215-5463-4b20-b467-bf85eded20e5 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (1R,6S,13R)-17-methoxy-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14,16,18-hexaen-16-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O5/c1-10(2)16-5-11-4-13-18(7-17(11)25-16)24-9-14-12-6-15(22)20(23-3)8-19(12)26-21(13)14/h4,6-8,14,16,21-22H,1,5,9H2,2-3H3/t14-,16-,21-/m0/s1 |
| InChI Key | UUUQIJLJFWMTGD-HTZUNMPGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O5 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,6S,13R)-17-methoxy-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14,16,18-hexaen-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/05dc2ec0-8459-11ee-9561-cb3a36e907c5.jpg "2D Structure of (1R,6S,13R)-17-methoxy-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14,16,18-hexaen-16-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.5476 | 54.76% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6748 | 67.48% |
| OATP2B1 inhibitior | - | 0.8660 | 86.60% |
| OATP1B1 inhibitior | + | 0.8395 | 83.95% |
| OATP1B3 inhibitior | + | 0.9624 | 96.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6709 | 67.09% |
| P-glycoprotein inhibitior | - | 0.5537 | 55.37% |
| P-glycoprotein substrate | - | 0.5233 | 52.33% |
| CYP3A4 substrate | + | 0.6026 | 60.26% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | + | 0.4888 | 48.88% |
| CYP3A4 inhibition | + | 0.7788 | 77.88% |
| CYP2C9 inhibition | - | 0.6789 | 67.89% |
| CYP2C19 inhibition | + | 0.8482 | 84.82% |
| CYP2D6 inhibition | - | 0.7902 | 79.02% |
| CYP1A2 inhibition | + | 0.8366 | 83.66% |
| CYP2C8 inhibition | + | 0.5380 | 53.80% |
| CYP inhibitory promiscuity | + | 0.7861 | 78.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6748 | 67.48% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8910 | 89.10% |
| Skin irritation | - | 0.7556 | 75.56% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5687 | 56.87% |
| Micronuclear | + | 0.5959 | 59.59% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.5787 | 57.87% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7357 | 73.57% |
| Acute Oral Toxicity (c) | II | 0.5135 | 51.35% |
| Estrogen receptor binding | + | 0.8442 | 84.42% |
| Androgen receptor binding | - | 0.4889 | 48.89% |
| Thyroid receptor binding | + | 0.7274 | 72.74% |
| Glucocorticoid receptor binding | + | 0.8229 | 82.29% |
| Aromatase binding | - | 0.5403 | 54.03% |
| PPAR gamma | + | 0.7802 | 78.02% |
| Honey bee toxicity | - | 0.6519 | 65.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9660 | 96.60% |
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 | 99.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.28% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.72% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.86% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.42% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.94% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.69% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.46% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.31% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.23% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.83% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.55% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.46% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.27% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.00% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.69% | 98.75% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.63% | 91.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.10% | 82.67% |
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 | 162994240 |
| LOTUS | LTS0059715 |
| wikiData | Q105279606 |