Summary

IMPPAT Phytochemical identifier: IMPHY006262

Phytochemical name: Julibroside J1

Synonymous chemical names:
julibroside j1

External chemical identifiers:
CID:6449968

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)OC(=O)/C(=C/CC[C@@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/C)(C=C)C)/CO)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO

InChI:
InChI=1S/C101H160O49/c1-16-96(11,149-89-74(125)65(116)58(109)41(4)134-89)26-18-20-40(3)82(128)143-77-42(5)136-90(75(126)69(77)120)150-97(12,17-2)27-19-21-44(33-102)83(129)141-57-32-101(93(130)148-92-81(68(119)62(113)50(35-104)139-92)147-88-76(127)79(145-87-73(124)66(117)61(112)49(34-103)137-87)78(43(6)135-88)144-86-71(122)63(114)51(36-105)138-86)46(30-94(57,7)8)45-22-23-54-98(13)28-25-56(95(9,10)53(98)24-29-99(54,14)100(45,15)31-55(101)108)142-85-72(123)67(118)64(115)52(140-85)39-133-91-80(60(111)48(107)38-132-91)146-84-70(121)59(110)47(106)37-131-84/h16-17,20-22,41-43,46-81,84-92,102-127H,1-2,18-19,23-39H2,3-15H3/b40-20+,44-21+/t41-,42-,43+,46+,47-,48+,49-,50-,51+,52-,53+,54-,55-,56+,57+,58-,59+,60+,61-,62-,63+,64-,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+,79+,80-,81-,84+,85+,86+,87+,88+,89+,90+,91+,92+,96+,97-,98+,99-,100-,101-/m1/s1

InChIKey:
NXNQBJVYRRDDOL-JHSBMFLSSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)[C@]C[C@H]OC=O)/C=C/CC[C@]O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))OC=O)/C=C/CC[C@@]O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O))))))C=C))C)))))/C)))))))))C=C))C)))))/CO)))))CC[C@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H][C@@H][C@H]5O))O))CO

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)OC1CCC(OCCCC=CC(=O)OC2CCC3C4=CCC5C6CCC(OC7CCCC(COC8OCCCC8OC8CCCCO8)O7)CC6CCC5C4CCC3(C(=O)OC3OCCCC3OC3CC(OC4CCCCO4)C(OC4CCCO4)CO3)C2)OC1

Scaffold Graph/Node level:
OC(CCCCCOC1CCCCO1)OC1CCC(OCCCCCC(O)OC2CCC3C4CCC5C6CCC(OC7CCCC(COC8OCCCC8OC8CCCCO8)O7)CC6CCC5C4CCC3(C(O)OC3OCCCC3OC3CC(OC4CCCCO4)C(OC4CCCO4)CO3)C2)OC1

Scaffold Graph level:
CC(CCCCCCC1CCCCC1)CC1CCC(CCCCCCC(C)CC2CCC3C4CCC5C6CCC(CC7CCCC(CCC8CCCCC8CC8CCCCC8)C7)CC6CCC5C4CCC3(C(C)CC3CCCCC3CC3CCC(CC4CCCC4)C(CC4CCCCC4)C3)C2)CC1

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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: 1.67

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Chemical structure download