(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | d500685d-deeb-47cb-bf73-3e1d49dec467 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC(=O)OC1CC2(C(=CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)C(=O)O)O)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C9C1(C(C(C(C9)(C)C)OC(=O)C=CC1=CC=CC=C1)OC(=O)C)CO)C |
SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)[C@H]9[C@@]1([C@H]([C@@H](C(C9)(C)C)OC(=O)/C=C/C1=CC=CC=C1)OC(=O)C)CO)C |
InChI | InChI=1S/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+/t33-,34+,35-,36+,37-,38+,39-,40+,42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,56-,57-,58-,59-,62-,63+,64+,65-/m0/s1 |
InChI Key | DTIRRQKBWVMPSW-DNKGIGMWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C65H94O27 |
Molecular Weight | 1307.40 g/mol |
Exact Mass | 1306.59824772 g/mol |
Topological Polar Surface Area (TPSA) | 413.00 Ų |
XlogP | 1.90 |
There are no found synonyms. |
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 | 99.27% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.25% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.91% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
CHEMBL5028 | O14672 | ADAM10 | 91.63% | 97.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.00% | 94.08% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.84% | 89.44% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.58% | 97.09% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.48% | 95.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.88% | 91.07% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.60% | 95.83% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.33% | 96.00% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.47% | 89.67% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.94% | 99.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.40% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.62% | 89.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.14% | 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.
Camellia sinensis |
PubChem | 154497574 |
LOTUS | LTS0190405 |
wikiData | Q104988819 |