3-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
| Internal ID | 56883bfb-3c03-49e5-a75f-4531c9088815 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H32O14/c1-11-20(30)23(33)25(35)27(40-11)39-10-18-22(32)24(34)26(36)28(42-18)41-14-7-16(37-2)19-17(8-14)38-9-15(21(19)31)12-3-5-13(29)6-4-12/h3-9,11,18,20,22-30,32-36H,10H2,1-2H3/t11-,18+,20-,22+,23+,24-,25+,26+,27+,28+/m0/s1 |
| InChI Key | SJFPKCIBEJDLOI-BCECXGKMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H32O14 |
| Molecular Weight | 592.50 g/mol |
| Exact Mass | 592.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.80 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/hirsutissimiside-b.jpg "2D Structure of 3-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4777 | 47.77% |
| Caco-2 | - | 0.8815 | 88.15% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6902 | 69.02% |
| OATP2B1 inhibitior | - | 0.8462 | 84.62% |
| OATP1B1 inhibitior | + | 0.9234 | 92.34% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7878 | 78.78% |
| P-glycoprotein inhibitior | - | 0.6244 | 62.44% |
| P-glycoprotein substrate | - | 0.5198 | 51.98% |
| CYP3A4 substrate | + | 0.6343 | 63.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8340 | 83.40% |
| CYP3A4 inhibition | - | 0.8619 | 86.19% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | + | 0.7241 | 72.41% |
| CYP inhibitory promiscuity | - | 0.6670 | 66.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6995 | 69.95% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9270 | 92.70% |
| Skin irritation | - | 0.8249 | 82.49% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6547 | 65.47% |
| Micronuclear | + | 0.7492 | 74.92% |
| Hepatotoxicity | - | 0.7198 | 71.98% |
| skin sensitisation | - | 0.9436 | 94.36% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7269 | 72.69% |
| Acute Oral Toxicity (c) | III | 0.6904 | 69.04% |
| Estrogen receptor binding | + | 0.7517 | 75.17% |
| Androgen receptor binding | + | 0.5623 | 56.23% |
| Thyroid receptor binding | + | 0.5245 | 52.45% |
| Glucocorticoid receptor binding | + | 0.6209 | 62.09% |
| Aromatase binding | - | 0.4881 | 48.81% |
| PPAR gamma | + | 0.7272 | 72.72% |
| Honey bee toxicity | - | 0.7400 | 74.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5049 | 50.49% |
| Fish aquatic toxicity | + | 0.8477 | 84.77% |
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 | 99.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.64% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.94% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.91% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.66% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.82% | 97.36% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.25% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.24% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.73% | 86.92% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.76% | 95.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.51% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.63% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.03% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.98% | 99.15% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.46% | 93.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.34% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.94% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.90% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.14% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11227130 |
| LOTUS | LTS0111267 |
| wikiData | Q105254266 |