Summary

IMPPAT Phytochemical identifier: IMPHY003990

Phytochemical name: Cinnzeylanin

Synonymous chemical names:
cinnazeylani, cinnazeylanin, cinnzeylanin, cinnzeylanine

External chemical identifiers:
CID:101306938, ZINC:ZINC000238774943

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@@H](C)CC[C@]2([C@@]31O[C@@]1([C@@]4([C@@]3(O)[C@@]([C@]2(C1)C)(O)C[C@]4(O)C(C)C)C)O)O

InChI:
InChI=1S/C22H34O8/c1-11(2)17(24)10-19(26)15(5)9-20(27)16(17,6)22(19,28)21(30-20)14(29-13(4)23)12(3)7-8-18(15,21)25/h11-12,14,24-28H,7-10H2,1-6H3/t12-,14+,15-,16+,17-,18-,19+,20-,21+,22+/m0/s1

InChIKey:
DFYFOAFKHRTQLA-PIKMFBPASA-N

DeepSMILES:
CC=O)O[C@@H][C@@H]C)CC[C@][C@]6O[C@@][C@@][C@@]5O)[C@@][C@]8C6)C))O)C[C@]5O)CC)C))))))C))O))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC23OC4CC(C5CCC4C52)C3C1

Scaffold Graph/Node level:
C1CCC23OC4CC(C5CCC4C52)C3C1

Scaffold Graph level:
C1CCC23CC4CC(C5CCC4C52)C3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 2.801

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Chemical structure download