Summary

IMPPAT Phytochemical identifier: IMPHY000332

Phytochemical name: Acaciaside A

Synonymous chemical names:
acaciaside a

External chemical identifiers:
CID:102094666

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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@@]3([C@H]4CC(C)(C)[C@H](C3)OC(=O)/C(=C/CC[C@](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)(C=C)C)/C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)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/C80H128O39/c1-12-76(8,119-70-62(102)55(95)50(90)38(26-82)111-70)19-13-14-31(2)65(103)114-45-24-80(73(104)118-72-64(117-69-59(99)48(88)36(84)28-106-69)57(97)52(92)40(113-72)29-107-66-60(100)53(93)46(86)32(3)109-66)34(22-74(45,4)5)33-15-16-42-77(9)20-18-44(75(6,7)41(77)17-21-78(42,10)79(33,11)23-43(80)85)115-71-63(116-68-58(98)47(87)35(83)27-105-68)56(96)51(91)39(112-71)30-108-67-61(101)54(94)49(89)37(25-81)110-67/h12,14-15,32,34-64,66-72,81-102H,1,13,16-30H2,2-11H3/b31-14+/t32-,34-,35-,36+,37+,38+,39+,40+,41-,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,66+,67+,68-,69-,70-,71-,72-,76+,77-,78+,79+,80+/m0/s1

InChIKey:
NQFDXSJMRYGDAA-DWEOZTDRSA-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)OC=O)/C=C/CC[C@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C=C))C)))))/C))))))))C=O)O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))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:
C/C=C(C)C(=O)OC, C=CC, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@H](C)OC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CCCCOC1CCCCO1)OC1CCC2C3=CCC4C5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CC5CCC4C3CCC2(C(=O)OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)C1

Scaffold Graph/Node level:
OC(CCCCCOC1CCCCO1)OC1CCC2C3CCC4C5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CC5CCC4C3CCC2(C(O)OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)C1

Scaffold Graph level:
CC(CCCCCCC1CCCCC1)CC1CCC2C3CCC4C5CCC(CC6CC(CCC7CCCCC7)CCC6CC6CCCCC6)CC5CCC4C3CCC2(C(C)CC2CC(CCC3CCCCC3)CCC2CC2CCCCC2)C1

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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: 1.897

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Chemical structure download