3-[[(2R,3R,4S,5S,6S)-6-[2-[3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
| Internal ID | bff7fd13-8c8c-42ba-a980-1c2f8421da3d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid 3p-O-p-coumaroyl glycosides |
| IUPAC Name | 3-[[(2R,3R,4S,5S,6S)-6-[2-[3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H62O33/c1-78-30-9-22(10-31(79-2)44(30)67)5-7-40(63)82-19-36-46(69)49(72)52(75)56(89-36)85-25-15-27(59)26-17-35(88-58-54(77)51(74)48(71)38(91-58)21-84-42(65)18-39(61)62)55(86-29(26)16-25)24-13-28(60)43(66)34(14-24)87-57-53(76)50(73)47(70)37(90-57)20-83-41(64)8-6-23-11-32(80-3)45(68)33(12-23)81-4/h5-17,36-38,46-54,56-58,60,66-77H,18-21H2,1-4H3,(H,61,62)/t36-,37-,38-,46+,47+,48+,49+,50+,51+,52+,53-,54+,56-,57-,58-/m1/s1 |
| InChI Key | HAWCEZLOTYMLMO-LLIIEXLISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C58H62O33 |
| Molecular Weight | 1287.10 g/mol |
| Exact Mass | 1286.3173344 g/mol |
| Topological Polar Surface Area (TPSA) | 498.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -1.64 |
| H-Bond Acceptor | 32 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of 3-[[(2R,3R,4S,5S,6S)-6-[2-[3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/08d72620-8720-11ee-8fb2-01a3b4cb19a0.jpg "2D Structure of 3-[[(2R,3R,4S,5S,6S)-6-[2-[3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5795 | 57.95% |
| Caco-2 | - | 0.8575 | 85.75% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5302 | 53.02% |
| OATP2B1 inhibitior | - | 0.7238 | 72.38% |
| OATP1B1 inhibitior | + | 0.8579 | 85.79% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9293 | 92.93% |
| P-glycoprotein inhibitior | + | 0.7440 | 74.40% |
| P-glycoprotein substrate | + | 0.6418 | 64.18% |
| CYP3A4 substrate | + | 0.6841 | 68.41% |
| CYP2C9 substrate | - | 0.8045 | 80.45% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.8893 | 88.93% |
| CYP2C9 inhibition | - | 0.9291 | 92.91% |
| CYP2C19 inhibition | - | 0.9206 | 92.06% |
| CYP2D6 inhibition | - | 0.9295 | 92.95% |
| CYP1A2 inhibition | - | 0.9296 | 92.96% |
| CYP2C8 inhibition | + | 0.8315 | 83.15% |
| CYP inhibitory promiscuity | - | 0.8881 | 88.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6040 | 60.40% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.8412 | 84.12% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7600 | 76.00% |
| Micronuclear | + | 0.6759 | 67.59% |
| Hepatotoxicity | - | 0.7448 | 74.48% |
| skin sensitisation | - | 0.8917 | 89.17% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8864 | 88.64% |
| Acute Oral Toxicity (c) | III | 0.6473 | 64.73% |
| Estrogen receptor binding | + | 0.6633 | 66.33% |
| Androgen receptor binding | + | 0.6943 | 69.43% |
| Thyroid receptor binding | + | 0.6762 | 67.62% |
| Glucocorticoid receptor binding | + | 0.7187 | 71.87% |
| Aromatase binding | + | 0.6528 | 65.28% |
| PPAR gamma | + | 0.7716 | 77.16% |
| Honey bee toxicity | - | 0.7270 | 72.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9621 | 96.21% |
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 | 99.47% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.16% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.80% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.38% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.82% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.40% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.77% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.49% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.47% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 89.37% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.85% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.20% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.06% | 92.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.94% | 89.63% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.30% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.18% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.72% | 86.92% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.08% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.97% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.55% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.61% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.40% | 97.09% |
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 | 163191837 |
| LOTUS | LTS0080649 |
| wikiData | Q105108715 |