Summary

IMPPAT Phytochemical identifier: IMPHY007715

Phytochemical name: Butyroside A

Synonymous chemical names:
butyroside a

External chemical identifiers:
CID:101632304

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Chemical structure information

SMILES:
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)CO)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)[C@@H]2CC(CC1)(C)C)C

InChI:
InChI=1S/C57H92O27/c1-23-39(80-47-38(71)40(30(19-60)79-47)81-49-43(72)57(74,21-62)22-75-49)35(68)37(70)45(76-23)82-41-33(66)29(18-59)78-48(41)84-50(73)56-12-10-51(2,3)14-25(56)24-8-9-31-52(4)15-27(64)44(83-46-36(69)34(67)32(65)28(17-58)77-46)53(5,20-61)42(52)26(63)16-55(31,7)54(24,6)11-13-56/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26+,27-,28+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,49-,52+,53-,54+,55+,56-,57+/m0/s1

InChIKey:
HLCIMXFNAFPHQY-XGBJVIJQSA-N

DeepSMILES:
OC[C@@H]O[C@H][C@@H][C@H]5O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H][C@@H][C@H]5O))O[C@@H]OC[C@][C@H]5O))O)CO))))))))CO))))))))))))OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)C[C@@H]O)[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)CO)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))[C@@H]6CCCC%10))C)C)))))C

Functional groups:
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(OC1OCCC1OC1CCC(OC2CC(OC3CCCO3)CO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1OCCC1OC1CCC(OC2CC(OC3CCCO3)CO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCC1CC1CCC(CC2CCC(CC3CCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2

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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: 2.281

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Chemical structure download