Summary

IMPPAT Phytochemical identifier: IMPHY001188

Phytochemical name: Anagalloside B

Synonymous chemical names:
anagalloside b

External chemical identifiers:
CID:102007423

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C58H96O27/c1-52(2)13-14-57-23-77-58(31(57)15-52)12-8-30-53(3)10-9-33(54(4,22-62)29(53)7-11-55(30,5)56(58,6)16-32(57)64)82-50-45(85-49-42(73)39(70)36(67)26(18-60)79-49)37(68)28(21-76-50)81-51-46(84-47-40(71)34(65)24(63)20-75-47)43(74)44(27(19-61)80-51)83-48-41(72)38(69)35(66)25(17-59)78-48/h24-51,59-74H,7-23H2,1-6H3/t24-,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+,50+,51+,53+,54+,55-,56+,57-,58+/m1/s1

InChIKey:
CLKWJGZDAVWDQK-RBCBGVIXSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC[C@@][C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))CO7)))O))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC, CO[C@@H](C)OC, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2COC(OC3COC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)C(OC4CCCCO4)C3)C(OC3CCCCO3)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2COC(OC3COC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)C(OC4CCCCO4)C3)C(OC3CCCCO3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C5CCC57CCC8(CCCCC85)CCC67)C4)C(CC4CCCCC4)C3)C(CC3CCCCC3)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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.023

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Chemical structure download