Summary

IMPPAT Phytochemical identifier: IMPHY009498

Phytochemical name: Polygalic acid

Synonymous chemical names:
polygalic acid

External chemical identifiers:
CID:12442765, ZINC:ZINC000095869726, FDASRS:XCC6WEA55L, MolPort-039-338-865

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Chemical structure information

SMILES:
O[C@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CCC2=C1CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C

InChI:
InChI=1S/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t18-,19-,20-,21+,22-,26-,27+,28-,29+/m0/s1

InChIKey:
VZRKWGPIZJDNHC-LUNVCWBOSA-N

DeepSMILES:
O[C@H]C[C@@]C)[C@H][C@][C@H]6O))C)C=O)O)))CC[C@@][C@@H]6CCC=C6CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C

Functional groups:
CC(=O)O, CC(C)=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Hydroxysteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.134

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Chemical structure download