Summary

IMPPAT Phytochemical identifier: IMPHY002746

Phytochemical name: Epoxycerberidol

Synonymous chemical names:
epoxycerberidol

External chemical identifiers:
CID:14466830, ZINC:ZINC000034302845

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Chemical structure information

SMILES:
OCC[C@]12CC[C@@H]([C@@]2(O1)CO)CO

InChI:
InChI=1S/C9H16O4/c10-4-3-8-2-1-7(5-11)9(8,6-12)13-8/h7,10-12H,1-6H2/t7-,8+,9+/m1/s1

InChIKey:
KKVIERCIKBQLQG-VGMNWLOBSA-N

DeepSMILES:
OCC[C@@]CC[C@@H][C@@]5O6)CO)))CO

Functional groups:
CO, C[C@@]1(C)O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2OC2C1

Scaffold Graph/Node level:
C1CC2OC2C1

Scaffold Graph level:
C1CC2CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.454

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Chemical structure download