(2R)-3-[[(2R,3R,4S,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid
| Internal ID | de4c4684-4107-47ff-bed7-914010f76ea2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2R)-3-[[(2R,3R,4S,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)OC3C(C(C(OC3OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)N)O)OC(=O)N)COC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)OC5C(C(C(C(O5)C(=O)NC6=C(CCC6=O)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3OP(=O)(O)OC[C@H](C(=O)O)OC/C=C(/C)\CC/C=C/C(C)(C)CCC(=C)C/C=C(\C)/CCC=C(C)C)C(=O)N)O)OC(=O)N)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(=O)NC6=C(CCC6=O)O)O)O)O |
| InChI | InChI=1S/C68H106N5O34P/c1-29(2)14-13-16-30(3)17-18-32(5)21-24-68(9,10)23-12-11-15-31(4)22-25-95-40(61(90)91)28-97-108(93,94)107-66-58(55(106-67(70)92)52(87)56(103-66)59(69)88)105-63-43(72-35(8)76)46(81)54(39(100-63)27-96-64-50(85)47(82)44(79)38(26-74)99-64)102-62-42(71-34(7)75)45(80)53(33(6)98-62)101-65-51(86)48(83)49(84)57(104-65)60(89)73-41-36(77)19-20-37(41)78/h12,14,17,22-23,33,38-40,42-58,62-66,74,77,79-87H,5,11,13,15-16,18-21,24-28H2,1-4,6-10H3,(H2,69,88)(H2,70,92)(H,71,75)(H,72,76)(H,73,89)(H,90,91)(H,93,94)/b23-12+,30-17+,31-22-/t33-,38-,39-,40-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,53-,54-,55+,56+,57+,58-,62+,63+,64-,65-,66-/m1/s1 |
| InChI Key | SHSXEDBTKZLLOJ-BEMAGJINSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C68H106N5O34P |
| Molecular Weight | 1568.60 g/mol |
| Exact Mass | 1567.6456825 g/mol |
| Topological Polar Surface Area (TPSA) | 608.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -2.42 |
| H-Bond Acceptor | 32 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 37 |
| SHSXEDBTKZLLOJ-BEMAGJINSA-N |
![2D Structure of (2R)-3-[[(2R,3R,4S,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ddda5b30-85c9-11ee-8b31-4f8eb0fa9fda.jpg "2D Structure of (2R)-3-[[(2R,3R,4S,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6806 | 68.06% |
| Caco-2 | - | 0.8579 | 85.79% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6217 | 62.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8018 | 80.18% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8776 | 87.76% |
| BSEP inhibitior | + | 0.9724 | 97.24% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8223 | 82.23% |
| CYP3A4 substrate | + | 0.7548 | 75.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | - | 0.5635 | 56.35% |
| CYP2C9 inhibition | - | 0.7595 | 75.95% |
| CYP2C19 inhibition | - | 0.7166 | 71.66% |
| CYP2D6 inhibition | - | 0.8819 | 88.19% |
| CYP1A2 inhibition | - | 0.7619 | 76.19% |
| CYP2C8 inhibition | + | 0.8400 | 84.00% |
| CYP inhibitory promiscuity | - | 0.8611 | 86.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5100 | 51.00% |
| Eye corrosion | - | 0.9777 | 97.77% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7487 | 74.87% |
| Skin corrosion | - | 0.9118 | 91.18% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7403 | 74.03% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6417 | 64.17% |
| skin sensitisation | - | 0.8206 | 82.06% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6848 | 68.48% |
| Acute Oral Toxicity (c) | III | 0.5840 | 58.40% |
| Estrogen receptor binding | + | 0.5281 | 52.81% |
| Androgen receptor binding | + | 0.7406 | 74.06% |
| Thyroid receptor binding | + | 0.7469 | 74.69% |
| Glucocorticoid receptor binding | + | 0.8161 | 81.61% |
| Aromatase binding | + | 0.7586 | 75.86% |
| PPAR gamma | + | 0.7736 | 77.36% |
| Honey bee toxicity | - | 0.5871 | 58.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9792 | 97.92% |
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 | 99.19% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.42% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.53% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.98% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.18% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.35% | 97.36% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.24% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.98% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.92% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.42% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.69% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.18% | 96.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.86% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.80% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.34% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.04% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.67% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.47% | 96.00% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 86.23% | 98.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.86% | 97.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.71% | 87.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.67% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.34% | 93.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.59% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.67% | 97.25% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 83.54% | 92.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.16% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 82.75% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.54% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.86% | 82.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.73% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101098382 |
| LOTUS | LTS0097089 |
| wikiData | Q105032646 |