Summary

IMPPAT Phytochemical identifier: IMPHY011411

Phytochemical name: Protojujuboside B

Synonymous chemical names:
proto-isocruboside-b(i), protojujuboside b

External chemical identifiers:
CID:71448944

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(CO)CC(=O)[C@@H]3[C@](C[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C58H96O27/c1-23(2)15-25(79-51-45(74)41(70)38(67)30(18-59)80-51)16-57(8,75)35-26-9-10-33-55(6)13-12-34(54(4,5)32(55)11-14-56(33,7)58(26,22-61)17-27(35)62)82-52-48(85-50-44(73)40(69)36(65)24(3)78-50)46(29(64)21-77-52)83-53-47(42(71)39(68)31(19-60)81-53)84-49-43(72)37(66)28(63)20-76-49/h15,24-26,28-53,59-61,63-75H,9-14,16-22H2,1-8H3/t24-,25-,26+,28+,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-,55-,56+,57-,58-/m0/s1

InChIKey:
JWDBYPGADNNYPU-KRACRRDZSA-N

DeepSMILES:
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

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(OC6OCCCC6OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)C1CCCOC1CCCCO1

Scaffold Graph/Node level:
OC1CC2C(CCC3C4CCC(OC5OCCC(OC6OCCCC6OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)C1CCCOC1CCCCO1

Scaffold Graph level:
CC1CC2C(CCC3C4CCC(CC5CCCC(CC6CCCCC6CC6CCCCC6)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

NP-Likeness score: 1.886

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Chemical structure download