(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
| Internal ID | 1e795606-78bb-4ae8-bbbe-1e285008d465 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CC3=CCC4C(C3(CC2O)C)CCC(C4=O)C5=C(OC=C5)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@@H](C4=O)C5=C(OC=C5)C)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC |
| InChI | InChI=1S/C47H72O18/c1-21-26(13-14-57-21)27-11-12-29-28(39(27)50)10-9-25-15-31(30(49)19-47(25,29)5)61-36-16-32(54-6)43(22(2)58-36)63-37-17-33(55-7)44(23(3)59-37)64-38-18-34(56-8)45(24(4)60-38)65-46-42(53)41(52)40(51)35(20-48)62-46/h9,13-14,22-24,27-38,40-46,48-49,51-53H,10-12,15-20H2,1-8H3/t22-,23+,24-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38+,40-,41+,42-,43-,44-,45-,46+,47+/m1/s1 |
| InChI Key | UDXYGRVMRBJWDC-IZJSTNNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H72O18 |
| Molecular Weight | 925.10 g/mol |
| Exact Mass | 924.47186544 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one](https://plantaedb.com/storage/docs/compounds/2023/07/7da59000-24a7-11ee-8c4a-dd09bd345e78.jpg "2D Structure of (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9352 | 93.52% |
| Caco-2 | - | 0.8709 | 87.09% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.8129 | 81.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8393 | 83.93% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9769 | 97.69% |
| P-glycoprotein inhibitior | + | 0.7483 | 74.83% |
| P-glycoprotein substrate | + | 0.6705 | 67.05% |
| CYP3A4 substrate | + | 0.7422 | 74.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8459 | 84.59% |
| CYP3A4 inhibition | - | 0.7865 | 78.65% |
| CYP2C9 inhibition | - | 0.8853 | 88.53% |
| CYP2C19 inhibition | - | 0.9110 | 91.10% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.8520 | 85.20% |
| CYP2C8 inhibition | + | 0.6835 | 68.35% |
| CYP inhibitory promiscuity | - | 0.8625 | 86.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5570 | 55.70% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9066 | 90.66% |
| Skin irritation | - | 0.6051 | 60.51% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | - | 0.7240 | 72.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7969 | 79.69% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6275 | 62.75% |
| skin sensitisation | - | 0.9024 | 90.24% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6449 | 64.49% |
| Acute Oral Toxicity (c) | I | 0.5609 | 56.09% |
| Estrogen receptor binding | + | 0.8323 | 83.23% |
| Androgen receptor binding | + | 0.7467 | 74.67% |
| Thyroid receptor binding | + | 0.5777 | 57.77% |
| Glucocorticoid receptor binding | + | 0.8246 | 82.46% |
| Aromatase binding | + | 0.7183 | 71.83% |
| PPAR gamma | + | 0.8204 | 82.04% |
| Honey bee toxicity | - | 0.6142 | 61.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9764 | 97.64% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.03% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.70% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.06% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.36% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.25% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.72% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.34% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 89.33% | 97.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.86% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.88% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.72% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.85% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.58% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.60% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.59% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.43% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.85% | 86.92% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.21% | 97.28% |
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