Amorphigenin O-glucoside
| Internal ID | 1fb8ec2a-cf99-4f2f-b021-64136b28c534 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Rotenoid O-glycosides |
| IUPAC Name | 16,17-dimethoxy-6-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H32O12/c1-12(10-38-29-27(34)26(33)25(32)21(9-30)41-29)17-7-15-16(39-17)5-4-13-24(31)23-14-6-19(35-2)20(36-3)8-18(14)37-11-22(23)40-28(13)15/h4-6,8,17,21-23,25-27,29-30,32-34H,1,7,9-11H2,2-3H3 |
| InChI Key | CCBXLSSQLOKUNL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32O12 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| CHEBI:169360 |
| LMPK12060002 |
| ZINC06907018 |
| AKOS000591522 |
| AKOS024305891 |
| 16,17-dimethoxy-6-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7105 | 71.05% |
| Caco-2 | - | 0.8462 | 84.62% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6621 | 66.21% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | - | 0.3651 | 36.51% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6151 | 61.51% |
| P-glycoprotein inhibitior | + | 0.6693 | 66.93% |
| P-glycoprotein substrate | + | 0.5623 | 56.23% |
| CYP3A4 substrate | + | 0.6773 | 67.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8233 | 82.33% |
| CYP3A4 inhibition | - | 0.6878 | 68.78% |
| CYP2C9 inhibition | - | 0.8898 | 88.98% |
| CYP2C19 inhibition | - | 0.6026 | 60.26% |
| CYP2D6 inhibition | - | 0.8896 | 88.96% |
| CYP1A2 inhibition | - | 0.8884 | 88.84% |
| CYP2C8 inhibition | + | 0.6533 | 65.33% |
| CYP inhibitory promiscuity | + | 0.5466 | 54.66% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6568 | 65.68% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | - | 0.7975 | 79.75% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6809 | 68.09% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | - | 0.7601 | 76.01% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5950 | 59.50% |
| Acute Oral Toxicity (c) | III | 0.5613 | 56.13% |
| Estrogen receptor binding | + | 0.7839 | 78.39% |
| Androgen receptor binding | + | 0.6558 | 65.58% |
| Thyroid receptor binding | + | 0.5985 | 59.85% |
| Glucocorticoid receptor binding | + | 0.6186 | 61.86% |
| Aromatase binding | + | 0.5339 | 53.39% |
| PPAR gamma | + | 0.6714 | 67.14% |
| Honey bee toxicity | + | 0.7361 | 73.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 | 98.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.87% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.68% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.47% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.78% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.62% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.55% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.42% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.95% | 94.80% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.65% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.60% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.12% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.67% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.10% | 97.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.84% | 82.67% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.31% | 93.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.84% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.54% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3144808 |
| LOTUS | LTS0143706 |
| wikiData | Q104953071 |