Summary

IMPPAT Phytochemical identifier: IMPHY014548

Phytochemical name: Anhydrocinnzeylanin

Synonymous chemical names:
anhydrocinnzeylanin

External chemical identifiers:
CID:101316921, ZINC:ZINC000095909487

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@@H](C)CC[C@]2([C@@]31OC(=O)C[C@@]2([C@]1([C@]3(O)C(=C(C1)C(C)C)C)O)C)O

InChI:
InChI=1S/C22H32O7/c1-11(2)15-9-20(26)18(6)10-16(24)29-22(21(20,27)13(15)4)17(28-14(5)23)12(3)7-8-19(18,22)25/h11-12,17,25-27H,7-10H2,1-6H3/t12-,17+,18-,19-,20+,21+,22+/m0/s1

InChIKey:
UEXGXCDLLOHGAS-HKSIISMGSA-N

DeepSMILES:
CC=O)O[C@@H][C@@H]C)CC[C@][C@]6OC=O)C[C@@]6[C@][C@]7O)C=CC5)CC)C)))C)))O))C))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CC=CC3C3(CCCCC23)O1

Scaffold Graph/Node level:
OC1CC2C3CCCC3C3(CCCCC23)O1

Scaffold Graph level:
CC1CC2C3CCCC3C3(CCCCC23)C1

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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: Fusicoccane diterpenoids

NP-Likeness score: 2.778

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Chemical structure download