(2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2S,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-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienoic acid
Internal ID | 8cdeb21a-bf9f-49a2-8053-8336727e83a5 |
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,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2S,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-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienoic acid |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC56CC57CCC8(C(CCC8(C7CCC6C4(C)C)C)C(C)C=CC=C(C)C(=O)O)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)COC1C(C(C(C(O1)CO)O)O)O)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]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]56C[C@]57CC[C@@]8([C@H](CC[C@]8([C@@H]7CC[C@H]6C4(C)C)C)[C@H](C)/C=C/C=C(\C)/C(=O)O)C)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C60H96O27/c1-24(9-8-10-25(2)50(76)77)27-13-15-58(7)33-12-11-32-56(4,5)34(14-16-59(32)23-60(33,59)18-17-57(27,58)6)84-55-49(47(39(68)30(21-63)82-55)85-53-46(75)42(71)37(66)29(20-62)81-53)87-54-48(86-52-45(74)40(69)35(64)26(3)79-52)43(72)38(67)31(83-54)22-78-51-44(73)41(70)36(65)28(19-61)80-51/h8-10,24,26-49,51-55,61-75H,11-23H2,1-7H3,(H,76,77)/b9-8+,25-10+/t24-,26+,27-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44-,45-,46-,47+,48-,49-,51-,52+,53+,54+,55+,57-,58+,59-,60+/m1/s1 |
InChI Key | PKFILTNFIVXAID-ZNJXRKDXSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C60H96O27 |
Molecular Weight | 1249.40 g/mol |
Exact Mass | 1248.61389778 g/mol |
Topological Polar Surface Area (TPSA) | 433.00 Ų |
XlogP | 0.10 |
There are no found synonyms. |
![2D Structure of (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2S,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-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienoic acid 2D Structure of (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2S,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-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhepta-2,4-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c088a810-840a-11ee-98b3-39e6d195539a.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 | 98.46% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.90% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 93.62% | 98.95% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.36% | 98.75% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.49% | 96.61% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.90% | 95.58% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.41% | 96.21% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.49% | 97.47% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.79% | 93.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.32% | 86.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.11% | 92.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.56% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.13% | 97.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.04% | 99.17% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.81% | 97.86% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.69% | 89.00% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.61% | 96.47% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.91% | 96.38% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.56% | 100.00% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.38% | 95.71% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.08% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.15% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.99% | 93.56% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.95% | 95.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.61% | 91.19% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.55% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.54% | 96.77% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.13% | 97.36% |
CHEMBL4683 | Q12884 | Fibroblast activation protein alpha | 81.90% | 93.07% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.53% | 93.04% |
CHEMBL220 | P22303 | Acetylcholinesterase | 81.03% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.81% | 90.17% |
CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.38% | 97.88% |
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 macrophylla |
PubChem | 21672203 |
LOTUS | LTS0137512 |
wikiData | Q105210393 |