Summary

IMPPAT Phytochemical identifier: IMPHY008257

Phytochemical name: Guaiacin C

Synonymous chemical names:
guaiacin c

External chemical identifiers:
CID:101589131, ZINC:ZINC000255274290

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(=C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C46H72O16/c1-21-10-15-46(41(55)56)17-16-44(6)23(24(46)18-21)8-9-28-43(5)13-12-29(42(3,4)27(43)11-14-45(28,44)7)60-40-37(62-38-34(53)32(51)30(49)22(2)58-38)36(25(48)20-57-40)61-39-35(54)33(52)31(50)26(19-47)59-39/h8,22,24-40,47-54H,1,9-20H2,2-7H3,(H,55,56)/t22-,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-,40-,43-,44+,45+,46-/m0/s1

InChIKey:
VXNCAFHUKMCNCK-NKCHNROJSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CC=C)CC6)))))C=O)O))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCC3C(=CCC4C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)C2C1

Scaffold Graph/Node level:
CC1CCC2CCC3C(CCC4C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC43)C2C1

Scaffold Graph level:
CC1CCC2CCC3C(CCC4C5CCC(CC6CCCC(CC7CCCCC7)C6CC6CCCCC6)CC5CCC43)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.73

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Chemical structure download