Summary

IMPPAT Phytochemical identifier: IMPHY001847

Phytochemical name: beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-16,21,22,23,28-pentahydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1,2)-O-(beta-D-glucopyranosyl-(1-4))-

Synonymous chemical names:
aesculuside b

External chemical identifiers:
CID:122361323

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Chemical structure information

SMILES:
OCC1OC(OC2[C@@H](O[C@@H](C([C@@H]2O)OC2OC(CO)[C@H](C([C@H]2O)O)O)C(=O)O)OC2CCC3([C@H]([C@@]2(C)CO)CCC2([C@@H]3CC=C3[C@@]2(C)C[C@H](C2(C3CC(C)(C)C([C@@H]2O)O)CO)O)C)C)[C@@H](C([C@@H]1O)O)O

InChI:
InChI=1S/C48H78O22/c1-43(2)13-20-19-7-8-24-44(3)11-10-26(45(4,17-51)23(44)9-12-46(24,5)47(19,6)14-25(53)48(20,18-52)38(62)37(43)61)67-42-35(69-41-32(59)30(57)28(55)22(16-50)66-41)33(60)34(36(70-42)39(63)64)68-40-31(58)29(56)27(54)21(15-49)65-40/h7,20-38,40-42,49-62H,8-18H2,1-6H3,(H,63,64)/t20?,21?,22?,23-,24-,25-,26?,27-,28-,29?,30?,31-,32-,33+,34?,35?,36+,37?,38+,40?,41?,42-,44?,45-,46?,47-,48?/m1/s1

InChIKey:
TWYGNCHWUKMUKE-RRVIALJDSA-N

DeepSMILES:
OCCOCOC[C@@H]O[C@@H]C[C@@H]6O))OCOCCO))[C@H]C[C@H]6O))O))O)))))))C=O)O))))OCCCC[C@H][C@@]6C)CO)))CCC[C@@H]6CC=C[C@@]6C)C[C@H]CC6CCC)C)C[C@@H]6O))O)))))CO)))O))))))))C)))))C)))))))))[C@@H]C[C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)CC4OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(OC3CCCCO3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)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: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.345

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Chemical structure download