Summary

IMPPAT Phytochemical identifier: IMPHY001314

Phytochemical name: Acaciaside

Synonymous chemical names:
acaciaside

External chemical identifiers:
CID:102446682, ZINC:ZINC000255259669

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@H]([C@]35[C@H]4CC(C)(C)[C@H](C3)OC5=O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C47H74O18/c1-42(2)14-21-20-8-9-26-44(5)12-11-28(43(3,4)25(44)10-13-45(26,6)46(20,7)15-27(50)47(21)16-29(42)64-41(47)58)63-40-37(65-39-35(56)30(51)22(49)18-59-39)34(55)32(53)24(62-40)19-60-38-36(57)33(54)31(52)23(17-48)61-38/h8,21-40,48-57H,9-19H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,44-,45+,46+,47+/m0/s1

InChIKey:
PPKDVDLTIXVLHW-XWZOUJQYSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@][C@H]6CCC)C)[C@H]C6)OC7=O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC=C(C)C, CO, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC3C4=CCC5C6CCC(OC7OC(COC8CCCCO8)CCC7OC7CCCCO7)CC6CCC5C4CCC13C2

Scaffold Graph/Node level:
OC1OC2CCC3C4CCC5C6CCC(OC7OC(COC8CCCCO8)CCC7OC7CCCCO7)CC6CCC5C4CCC13C2

Scaffold Graph level:
CC1CC2CCC3C4CCC5C6CCC(CC7CC(CCC8CCCCC8)CCC7CC7CCCCC7)CC6CCC5C4CCC13C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.812

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Chemical structure download