Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016304

Phytochemical name: Chrysanolide

Synonymous chemical names:
chrysanolide

Chemical structure information

SMILES:
CC(=O)O[C@@H]1/C=C(\C)/CCC(=O)C(=C)C[C@H]2[C@H]1C(=C)C(=O)O2

InChI:
InChI=1S/C17H20O5/c1-9-5-6-13(19)10(2)8-15-16(11(3)17(20)22-15)14(7-9)21-12(4)18/h7,14-16H,2-3,5-6,8H2,1,4H3/b9-7+/t14-,15+,16+/m1/s1

InChIKey:
PWCPLQYPMUQINQ-HHMSCZKGSA-N

DeepSMILES:
CC=O)O[C@@H]/C=C\C)/CCC=O)C=C)C[C@H][C@H]%10C=C)C=O)O5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2OC(=O)C(=C)C2CC=CCCC1=O

Scaffold Graph/Node level:
CC1CC2OC(O)C(C)C2CCCCCC1O

Scaffold Graph level:
CC1CCCCCC2C(CC1C)CC(C)C2C

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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: Germacrane sesquiterpenoids

NP-Likeness score: 3.048

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Chemical structure download