[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
| Internal ID | 4aa5d3fd-3da9-45cf-86e6-d4f592a2b8db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H86O22/c1-22-43(74-46-40(64)36(60)33(57)27(20-55)71-46)38(62)42(66)45(69-22)73-31-12-14-52(7)29(50(31,4)5)11-13-51(6)24-10-15-53(17-16-49(2,3)18-25(53)23(24)8-9-30(51)52)48(67)75-47-41(65)37(61)34(58)28(72-47)21-68-44-39(63)35(59)32(56)26(19-54)70-44/h22,25-47,54-66H,8-21H2,1-7H3/t22-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,51+,52+,53-/m1/s1 |
| InChI Key | UDJCPBQDHIOJEZ-IVKLVFGSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H86O22 |
| Molecular Weight | 1075.20 g/mol |
| Exact Mass | 1074.56107437 g/mol |
| Topological Polar Surface Area (TPSA) | 354.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.25 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/8ac34610-8600-11ee-b7c4-4ff6c171f555.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7499 | 74.99% |
| Caco-2 | - | 0.8796 | 87.96% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8758 | 87.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8020 | 80.20% |
| OATP1B3 inhibitior | - | 0.5977 | 59.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5776 | 57.76% |
| BSEP inhibitior | + | 0.7686 | 76.86% |
| P-glycoprotein inhibitior | + | 0.7469 | 74.69% |
| P-glycoprotein substrate | - | 0.6439 | 64.39% |
| CYP3A4 substrate | + | 0.7261 | 72.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.9589 | 95.89% |
| CYP2C9 inhibition | - | 0.8763 | 87.63% |
| CYP2C19 inhibition | - | 0.9003 | 90.03% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.8671 | 86.71% |
| CYP2C8 inhibition | + | 0.6467 | 64.67% |
| CYP inhibitory promiscuity | - | 0.9423 | 94.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6313 | 63.13% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | - | 0.6520 | 65.20% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7449 | 74.49% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.8021 | 80.21% |
| skin sensitisation | - | 0.8940 | 89.40% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8851 | 88.51% |
| Acute Oral Toxicity (c) | III | 0.7822 | 78.22% |
| Estrogen receptor binding | + | 0.7871 | 78.71% |
| Androgen receptor binding | + | 0.7336 | 73.36% |
| Thyroid receptor binding | - | 0.5053 | 50.53% |
| Glucocorticoid receptor binding | + | 0.7409 | 74.09% |
| Aromatase binding | + | 0.6454 | 64.54% |
| PPAR gamma | + | 0.7851 | 78.51% |
| Honey bee toxicity | - | 0.6544 | 65.44% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9603 | 96.03% |
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 | 97.99% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.02% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.17% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.12% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.55% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.23% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.61% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.65% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.15% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.10% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.22% | 93.04% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.74% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.24% | 91.24% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.18% | 96.43% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.10% | 95.83% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.56% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.41% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.56% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.46% | 97.25% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.39% | 86.92% |
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 | 16731466 |
| LOTUS | LTS0094939 |
| wikiData | Q105270392 |