Summary

IMPPAT Phytochemical identifier: IMPHY008794

Phytochemical name: Pulchelloid A

Synonymous chemical names:
pulchelloid a

External chemical identifiers:
CID:14137163, ZINC:ZINC000238736450

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@H](C)[C@@H](O)[C@H]1[C@H]([C@H]2O)C(=C)C(=O)O1)C)O)/C

InChI:
InChI=1S/C20H28O7/c1-6-8(2)18(24)26-11-7-12(21)20(5)14(11)10(4)15(22)16-13(17(20)23)9(3)19(25)27-16/h6,10-17,21-23H,3,7H2,1-2,4-5H3/b8-6-/t10-,11-,12+,13+,14+,15+,16+,17+,20+/m0/s1

InChIKey:
MPPUQBHRJQOHGA-KXIHVOMESA-N

DeepSMILES:
C/C=CC=O)O[C@H]C[C@H][C@@][C@@H]5[C@H]C)[C@@H]O)[C@H][C@H][C@H]7O))C=C)C=O)O5))))))))C))O))))))/C

Functional groups:
C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3CCCC3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCCC3CC21

Scaffold Graph level:
CC1CC2CCC3CCCC3CC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.394

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Chemical structure download