Summary

IMPPAT Phytochemical identifier: IMPHY012933

Phytochemical name: Galericulin

Synonymous chemical names:
galericulin

External chemical identifiers:
CID:6442421

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@H]1[C@H](O)C[C@H]2[C@@](C31CO3)(COC(=O)C)[C@@H](OC(=O)C)C[C@H]([C@]2(C)C1O[C@H]2[C@@H](C1)C=CO2)C)C

InChI:
InChI=1S/C29H40O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h7-9,16,19-24,26,32H,10-14H2,1-6H3/b15-7+/t16-,19-,20-,21-,22?,23+,24+,26+,27+,28+,29?/m1/s1

InChIKey:
SFXGUONTLJEXHK-FFIDEYKUSA-N

DeepSMILES:
C/C=C/C=O)O[C@H][C@H]O)C[C@H][C@@]C6CO3)))COC=O)C))))[C@@H]OC=O)C)))C[C@H][C@]6C)CO[C@H][C@@H]C5)C=CO5))))))))C)))))))))))C

Functional groups:
C/C=C(C)C(=O)OC, CC(=O)OC, CC1(C)CO1, CO, COC(C)=O, CO[C@H]1CC=CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C3CCCC4C3CCCC43CO3)OC2O1

Scaffold Graph/Node level:
C1CC(C2CC3CCOC3O2)C2CCCC3(CO3)C2C1

Scaffold Graph level:
C1CC2CC(C3CCCC4C3CCCC43CC3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.55

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Chemical structure download