8-Hydroxypinoresinol diglucoside
| Internal ID | 18cc44fa-1267-44e4-be0b-d696b63afb19 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H42O17/c1-42-18-7-13(3-5-16(18)46-30-26(39)24(37)22(35)20(9-33)48-30)28-15-11-44-29(32(15,41)12-45-28)14-4-6-17(19(8-14)43-2)47-31-27(40)25(38)23(36)21(10-34)49-31/h3-8,15,20-31,33-41H,9-12H2,1-2H3/t15-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-/m1/s1 |
| InChI Key | COHZMNDRCLPQIO-ISBMVDNXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42O17 |
| Molecular Weight | 698.70 g/mol |
| Exact Mass | 698.24219987 g/mol |
| Topological Polar Surface Area (TPSA) | 256.00 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -2.75 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| 112747-99-6 |
| (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| 8-Hydroxypinoresinol4,4'-di-O-|A-D-glucopyranoside |
| orb1683283 |
| HY-N9257 |
| AKOS040761270 |
| FS-8205 |
| DA-50021 |
| CS-0159121 |
| 8-Hydroxypinoresinol4,4'-di-O-beta-D-glucopyranoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6351 | 63.51% |
| Caco-2 | - | 0.8647 | 86.47% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6650 | 66.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8928 | 89.28% |
| OATP1B3 inhibitior | + | 0.9654 | 96.54% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6336 | 63.36% |
| P-glycoprotein inhibitior | + | 0.6830 | 68.30% |
| P-glycoprotein substrate | - | 0.6991 | 69.91% |
| CYP3A4 substrate | + | 0.6168 | 61.68% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.8004 | 80.04% |
| CYP3A4 inhibition | - | 0.8906 | 89.06% |
| CYP2C9 inhibition | - | 0.9085 | 90.85% |
| CYP2C19 inhibition | - | 0.8141 | 81.41% |
| CYP2D6 inhibition | - | 0.8949 | 89.49% |
| CYP1A2 inhibition | - | 0.8862 | 88.62% |
| CYP2C8 inhibition | + | 0.6394 | 63.94% |
| CYP inhibitory promiscuity | - | 0.8031 | 80.31% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5668 | 56.68% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9075 | 90.75% |
| Skin irritation | - | 0.8199 | 81.99% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8017 | 80.17% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.8834 | 88.34% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8450 | 84.50% |
| Acute Oral Toxicity (c) | III | 0.5593 | 55.93% |
| Estrogen receptor binding | + | 0.8099 | 80.99% |
| Androgen receptor binding | + | 0.6226 | 62.26% |
| Thyroid receptor binding | + | 0.5430 | 54.30% |
| Glucocorticoid receptor binding | + | 0.6071 | 60.71% |
| Aromatase binding | + | 0.5541 | 55.41% |
| PPAR gamma | + | 0.7151 | 71.51% |
| Honey bee toxicity | - | 0.8060 | 80.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8681 | 86.81% |
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 | 99.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.71% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.83% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.71% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.30% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.07% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.69% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.66% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.08% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.98% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.27% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.86% | 89.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.02% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.29% | 89.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.19% | 85.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.51% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.46% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.34% | 95.89% |
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