2-[5-hydroxy-4-methoxy-6-[4-methoxy-6-[4-methoxy-6-[[4-methoxy-6-methyl-2-[[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-3,6-dihydro-2H-pyran-5-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 876af19c-d136-450f-b643-f941b427289a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 2-[5-hydroxy-4-methoxy-6-[4-methoxy-6-[4-methoxy-6-[[4-methoxy-6-methyl-2-[[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-3,6-dihydro-2H-pyran-5-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2=C(CC(OC2C)OC3CCC4(C5CCC6(C7C8COC7(OC6(C5CC=C4C3)O8)C)C)C)OC)OC)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)OC)O)OC |
| SMILES (Isomeric) | CC1C(C(CC(O1)OC2=C(CC(OC2C)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@@H]7[C@H]8CO[C@@]7(O[C@]6([C@@H]5CC=C4C3)O8)C)C)C)OC)OC)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)OC)O)OC |
| InChI | InChI=1S/C55H86O22/c1-24-44(32(61-8)19-37(66-24)70-29-14-16-52(5)28(18-29)12-13-31-30(52)15-17-53(6)49-36-23-65-54(49,7)77-55(31,53)76-36)72-38-20-33(62-9)45(25(2)67-38)73-39-21-34(63-10)46(26(3)68-39)74-51-43(60)48(64-11)47(27(4)69-51)75-50-42(59)41(58)40(57)35(22-56)71-50/h12,24-27,29-31,33-43,45-51,56-60H,13-23H2,1-11H3/t24?,25?,26?,27?,29-,30-,31+,33?,34?,35?,36+,37?,38?,39?,40?,41?,42?,43?,45?,46?,47?,48?,49-,50?,51?,52-,53+,54+,55-/m0/s1 |
| InChI Key | HKMFQRYTAGYLQG-OHTNKGRTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H86O22 |
| Molecular Weight | 1099.30 g/mol |
| Exact Mass | 1098.56107437 g/mol |
| Topological Polar Surface Area (TPSA) | 258.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 2-[5-hydroxy-4-methoxy-6-[4-methoxy-6-[4-methoxy-6-[[4-methoxy-6-methyl-2-[[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-3,6-dihydro-2H-pyran-5-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/43544c70-84f8-11ee-96f3-11cb8bec4279.jpg "2D Structure of 2-[5-hydroxy-4-methoxy-6-[4-methoxy-6-[4-methoxy-6-[[4-methoxy-6-methyl-2-[[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-3,6-dihydro-2H-pyran-5-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7221 | 72.21% |
| Caco-2 | - | 0.8688 | 86.88% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7118 | 71.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8265 | 82.65% |
| OATP1B3 inhibitior | + | 0.9074 | 90.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9423 | 94.23% |
| P-glycoprotein inhibitior | + | 0.7501 | 75.01% |
| P-glycoprotein substrate | + | 0.7701 | 77.01% |
| CYP3A4 substrate | + | 0.7450 | 74.50% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8314 | 83.14% |
| CYP3A4 inhibition | - | 0.9649 | 96.49% |
| CYP2C9 inhibition | - | 0.8743 | 87.43% |
| CYP2C19 inhibition | - | 0.8575 | 85.75% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.8652 | 86.52% |
| CYP2C8 inhibition | + | 0.8133 | 81.33% |
| CYP inhibitory promiscuity | - | 0.9027 | 90.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5588 | 55.88% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9024 | 90.24% |
| Skin irritation | - | 0.6308 | 63.08% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.7324 | 73.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8355 | 83.55% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.9074 | 90.74% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9394 | 93.94% |
| Acute Oral Toxicity (c) | I | 0.4348 | 43.48% |
| Estrogen receptor binding | + | 0.8158 | 81.58% |
| Androgen receptor binding | + | 0.7590 | 75.90% |
| Thyroid receptor binding | + | 0.5864 | 58.64% |
| Glucocorticoid receptor binding | + | 0.7896 | 78.96% |
| Aromatase binding | + | 0.7064 | 70.64% |
| PPAR gamma | + | 0.8375 | 83.75% |
| Honey bee toxicity | - | 0.6053 | 60.53% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9084 | 90.84% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.93% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.74% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.29% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.77% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.70% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.69% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.48% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.32% | 93.67% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.27% | 95.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.94% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.91% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.83% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.66% | 91.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.29% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.49% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.28% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.18% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.15% | 94.08% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.79% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.34% | 86.33% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.91% | 98.99% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.53% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.18% | 97.36% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.05% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.00% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.86% | 97.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.47% | 91.71% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.22% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163043989 |
| LOTUS | LTS0097839 |
| wikiData | Q105029765 |