(2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide
Internal ID | ad93021f-6d54-4556-9247-dd2b32dcf75a |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide |
SMILES (Canonical) | CC1C(OC(=O)C1NC(=O)C(=CC=CC(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C)C |
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)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O[C@H]6CC[C@]78C[C@]79CC[C@@]1([C@H](CC[C@]1([C@@H]9CC[C@H]8C6(C)C)C)[C@H](C)/C=C/C=C(\C)/C(=O)NC1C(C(OC1=O)C)C)C)CO)O)O)O |
InChI | InChI=1S/C66H105NO27/c1-26(12-11-13-27(2)55(82)67-39-28(3)29(4)85-56(39)83)32-16-18-64(10)37-15-14-36-62(7,8)38(17-19-65(36)25-66(37,65)21-20-63(32,64)9)91-60-54(51(81)52(34(23-69)89-60)92-58-49(79)44(74)40(70)30(5)86-58)94-61-53(93-59-50(80)45(75)41(71)31(6)87-59)47(77)43(73)35(90-61)24-84-57-48(78)46(76)42(72)33(22-68)88-57/h11-13,26,28-54,57-61,68-81H,14-25H2,1-10H3,(H,67,82)/b12-11+,27-13+/t26-,28?,29?,30+,31+,32-,33-,34-,35-,36+,37+,38+,39?,40+,41+,42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52-,53-,54-,57-,58+,59+,60+,61+,63-,64+,65-,66+/m1/s1 |
InChI Key | NJMKFBJXWPURTF-NZXFVVEUSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C66H105NO27 |
Molecular Weight | 1344.50 g/mol |
Exact Mass | 1343.68739707 g/mol |
Topological Polar Surface Area (TPSA) | 431.00 Ų |
XlogP | 0.70 |
There are no found synonyms. |
![2D Structure of (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide 2D Structure of (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/cb9e0e50-85e7-11ee-a09e-4f4ff8be254b.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 | 99.26% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.74% | 96.61% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.09% | 98.75% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.04% | 95.58% |
CHEMBL2581 | P07339 | Cathepsin D | 91.90% | 98.95% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.34% | 96.21% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.27% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.56% | 94.45% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.77% | 95.71% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.59% | 97.09% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.62% | 97.47% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.56% | 92.88% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.33% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.15% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.03% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.69% | 96.77% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.64% | 93.04% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.62% | 99.17% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.62% | 94.33% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.50% | 95.71% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.26% | 97.14% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.07% | 94.75% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.92% | 95.56% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.13% | 96.38% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.90% | 96.47% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.81% | 89.50% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.69% | 91.24% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.33% | 95.83% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.95% | 100.00% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 81.68% | 97.78% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.27% | 95.89% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.00% | 90.17% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.75% | 92.86% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.57% | 93.56% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.57% | 95.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.24% | 93.00% |
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.
To see more specific details click the taxa you are interested in.
Mussaenda pubescens |
PubChem | 101992967 |
LOTUS | LTS0078258 |
wikiData | Q105180202 |