Summary

IMPPAT Phytochemical identifier: IMPHY006645

Phytochemical name: Protojujuboside A

Synonymous chemical names:
protojujuboside a

External chemical identifiers:
CID:71448943

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]3(CO)CC(=O)[C@@H]4[C@](C[C@@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C=C(C)C)(O)C)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/C64H106O32/c1-24(2)15-26(89-57-50(83)45(78)41(74)32(19-66)91-57)16-63(8,84)37-27-9-10-35-61(6)13-12-36(60(4,5)34(61)11-14-62(35,7)64(27,23-67)17-28(37)68)93-58-53(96-56-49(82)43(76)38(71)25(3)88-56)51(30(70)21-86-58)94-59-52(95-55-47(80)39(72)29(69)20-85-55)46(79)42(75)33(92-59)22-87-54-48(81)44(77)40(73)31(18-65)90-54/h15,25-27,29-59,65-67,69-84H,9-14,16-23H2,1-8H3/t25-,26-,27+,29+,30-,31+,32+,33+,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-,61-,62+,63-,64-/m0/s1

InChIKey:
DAYKIQFQZVAKAA-DJISZYPWSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6CO))CC=O)[C@@H]5[C@]C[C@@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C=CC)C)))))O)C))))))))))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)=CC, CC(C)=O, CO, CO[C@@H](C)OC, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CCC3C4CCC(OC5OCCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)C1CCCOC1CCCCO1

Scaffold Graph/Node level:
OC1CC2C(CCC3C4CCC(OC5OCCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)C1CCCOC1CCCCO1

Scaffold Graph level:
CC1CC2C(CCC3C4CCC(CC5CCCC(CC6CC(CCC7CCCCC7)CCC6CC6CCCCC6)C5CC5CCCCC5)CC4CCC32)C1CCCCC1CCCCC1

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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: Dammarane and Protostane triterpenoids, Oleanane triterpenoids

NP-Likeness score: 1.783

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Chemical structure download