Summary

IMPPAT Phytochemical identifier: IMPHY010686

Phytochemical name: Julibroside a2

Synonymous chemical names:
julibroside a2

Chemical structure information

SMILES:
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@]13[C@H]2CC(C)(C)[C@H](C1)OC3=O)O)C)C

InChI:
InChI=1S/C47H74O17/c1-20-30(50)34(54)37(64-38-35(55)31(51)23(48)18-58-38)40(60-20)59-19-24-32(52)33(53)36(56)39(61-24)62-28-12-13-44(6)25(43(28,4)5)11-14-45(7)26(44)10-9-21-22-15-42(2,3)29-17-47(22,41(57)63-29)27(49)16-46(21,45)8/h9,20,22-40,48-56H,10-19H2,1-8H3/t20-,22+,23-,24-,25+,26-,27-,28+,29?,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,44+,45-,46-,47-/m1/s1

InChIKey:
PWWQCRWKPLOXBO-DRAAZBJLSA-N

DeepSMILES:
O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))CO[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))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

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(OC7CCCC(COC8OCCCC8OC8CCCCO8)O7)CC6CCC5C4CCC13C2

Scaffold Graph/Node level:
OC1OC2CCC3C4CCC5C6CCC(OC7CCCC(COC8OCCCC8OC8CCCCO8)O7)CC6CCC5C4CCC13C2

Scaffold Graph level:
CC1CC2CCC3C4CCC5C6CCC(CC7CCCC(CCC8CCCCC8CC8CCCCC8)C7)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: 2.931

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Chemical structure download