(2S,3S,4S,5R,6R)-6-[[(3S,4aS,5S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-acetyloxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | af416ef5-c3ef-45ed-aa86-06b8ff333115 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aS,5S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-acetyloxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(CC5C(CC4(C3(CC2OC(=O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(C[C@]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)(C)CO)C)C)OC(=O)C)CO)(C)C)OC(=O)/C(=C\C)/C |
InChI | InChI=1S/C53H80O19/c1-12-25(3)44(64)71-41-42(72-45(65)26(4)13-2)53(24-55)30(19-48(41,6)7)29-14-15-32-50(9)17-16-28(18-33(50)49(8,23-54)22-52(32,11)51(29,10)20-34(53)67-27(5)56)68-47-38(61)39(37(60)40(70-47)43(62)63)69-46-36(59)35(58)31(57)21-66-46/h12-14,28,30-42,46-47,54-55,57-61H,15-24H2,1-11H3,(H,62,63)/b25-12-,26-13-/t28-,30-,31-,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42-,46-,47+,49+,50+,51+,52+,53-/m0/s1 |
InChI Key | WWTKUHRYILFDAY-WPEGDTBMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C53H80O19 |
Molecular Weight | 1021.20 g/mol |
Exact Mass | 1020.52938032 g/mol |
Topological Polar Surface Area (TPSA) | 295.00 Ų |
XlogP | 3.70 |
There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aS,5S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-acetyloxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid 2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aS,5S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-acetyloxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cc4c9e60-83a4-11ee-bb09-0b70cea3da87.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% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.10% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.56% | 95.17% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.36% | 96.77% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.04% | 91.07% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.81% | 94.33% |
CHEMBL2581 | P07339 | Cathepsin D | 88.34% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.53% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.09% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.85% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.87% | 95.89% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 85.31% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.04% | 97.09% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.01% | 97.28% |
CHEMBL5028 | O14672 | ADAM10 | 83.95% | 97.50% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.31% | 89.34% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.86% | 93.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.77% | 90.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.64% | 97.25% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.69% | 95.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.44% | 91.19% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.32% | 96.90% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.23% | 95.50% |
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.
Polyspora chrysandra |
PubChem | 163047100 |
LOTUS | LTS0114083 |
wikiData | Q105314310 |