(2R,4aS,4bR,6R,7R,10aR)-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-hydroxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
| Internal ID | 3fdef726-de41-4e30-b28e-51453de7ccfd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2R,4aS,4bR,6R,7R,10aR)-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-hydroxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CC3=CCC4C(C3(CC2O)C)CCC(C4=O)(C)C5=C(OC=C5)C)OC)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)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@](C4=O)(C)C5=C(OC=C5)C)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)OC |
| InChI | InChI=1S/C47H72O20/c1-20-25(11-13-59-20)46(4)12-10-26-24(43(46)56)9-8-23-14-28(27(50)17-47(23,26)5)62-33-15-29(57-6)40(21(2)60-33)65-34-16-30(58-7)41(22(3)61-34)66-45-39(55)37(53)42(32(19-49)64-45)67-44-38(54)36(52)35(51)31(18-48)63-44/h8,11,13,21-22,24,26-42,44-45,48-55H,9-10,12,14-19H2,1-7H3/t21-,22+,24-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39-,40-,41-,42-,44+,45+,46-,47+/m1/s1 |
| InChI Key | XJFLVHACNKUYQE-RTTGRMBWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H72O20 |
| Molecular Weight | 957.10 g/mol |
| Exact Mass | 956.46169468 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.01 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (2R,4aS,4bR,6R,7R,10aR)-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-hydroxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one](https://plantaedb.com/storage/docs/compounds/2023/07/55afc110-2495-11ee-84ed-0189b1baba17.jpg "2D Structure of (2R,4aS,4bR,6R,7R,10aR)-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-hydroxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9086 | 90.86% |
| Caco-2 | - | 0.8709 | 87.09% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.8076 | 80.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8302 | 83.02% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9599 | 95.99% |
| P-glycoprotein inhibitior | + | 0.7449 | 74.49% |
| P-glycoprotein substrate | + | 0.6540 | 65.40% |
| CYP3A4 substrate | + | 0.7421 | 74.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8459 | 84.59% |
| CYP3A4 inhibition | - | 0.8551 | 85.51% |
| CYP2C9 inhibition | - | 0.8972 | 89.72% |
| CYP2C19 inhibition | - | 0.8989 | 89.89% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | - | 0.8664 | 86.64% |
| CYP2C8 inhibition | + | 0.6625 | 66.25% |
| CYP inhibitory promiscuity | - | 0.8980 | 89.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5546 | 55.46% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9047 | 90.47% |
| Skin irritation | - | 0.6453 | 64.53% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.7711 | 77.11% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7642 | 76.42% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6949 | 69.49% |
| skin sensitisation | - | 0.9013 | 90.13% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8744 | 87.44% |
| Acute Oral Toxicity (c) | I | 0.5749 | 57.49% |
| Estrogen receptor binding | + | 0.8383 | 83.83% |
| Androgen receptor binding | + | 0.7337 | 73.37% |
| Thyroid receptor binding | + | 0.5665 | 56.65% |
| Glucocorticoid receptor binding | + | 0.7839 | 78.39% |
| Aromatase binding | + | 0.7076 | 70.76% |
| PPAR gamma | + | 0.8220 | 82.20% |
| Honey bee toxicity | - | 0.5960 | 59.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9704 | 97.04% |
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 | 98.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.37% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.33% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.47% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.80% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.30% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.74% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.67% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.47% | 97.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.19% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.01% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.43% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.24% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.55% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.55% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.62% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.03% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.01% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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