Summary

IMPPAT Phytochemical identifier: IMPHY007873

Phytochemical name: Deutzicoside A

Synonymous chemical names:
deutzicoside a

External chemical identifiers:
CID:132077

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Chemical structure information

SMILES:
O[C@H]1[C@H](CO[C@H]([C@@H]1O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C40H64O12/c1-35(2)14-15-40(34(47)48)21(16-35)20-8-9-25-37(5)12-11-27(36(3,4)24(37)10-13-38(25,6)39(20,7)17-26(40)42)52-33-31(46)29(44)23(19-50-33)51-32-30(45)28(43)22(41)18-49-32/h8,21-33,41-46H,9-19H2,1-7H3,(H,47,48)/t21-,22+,23+,24?,25-,26-,27+,28+,29+,30-,31-,32+,33+,37+,38-,39-,40-/m1/s1

InChIKey:
DFBQUTBOVLBEHN-OOLIYSFKSA-N

DeepSMILES:
O[C@H][C@H]CO[C@H][C@@H]6O))O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@@H]6CCC)C)CC6)))))C=O)O)))O))))))))C)))))C)))))))))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O

Functional groups:
CC(=O)O, CC=C(C)C, CO, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCC(OC5CCCCO5)CO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.823

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Chemical structure download