Summary

IMPPAT Phytochemical identifier: IMPHY008923

Phytochemical name: Isodonal

Synonymous chemical names:
isodonal

Chemical structure information

SMILES:
O=C[C@@H]1C(C)(C)CC[C@@H]([C@@]21COC(=O)[C@]13[C@H]2[C@@H](O)C[C@H](C1)C(=C)C3=O)OC(=O)C

InChI:
InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)29-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1

InChIKey:
ORDKVFHKMGUXSQ-MVVUPFSZSA-N

DeepSMILES:
O=C[C@@H]CC)C)CC[C@@H][C@]6COC=O)[C@][C@H]6[C@@H]O)C[C@H]C6)C=C)C7=O))))))))))))OC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)C23CC1CCC2C1(CCCCC1)COC3=O

Scaffold Graph/Node level:
CC1C2CCC3C4(CCCCC4)COC(O)C3(C2)C1O

Scaffold Graph level:
CC1C2CCC3C4(CCCCC4)CCC(C)C3(C2)C1C

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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: Diterpenoids

NP Classifier Class: Secokaurane diterpenoids

NP-Likeness score: 3.806

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Chemical structure download