Summary

IMPPAT Phytochemical identifier: IMPHY017831

Phytochemical name: Kessoglycyl monoacetate

Synonymous chemical names:
kessoglycyl monoacetate

External chemical identifiers:
CID:91747311

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Chemical structure information

SMILES:
CC(=O)OC1C[C@H](C2C1[C@@]1(C)CC([C@H](C2)C(O1)(C)C)O)C

InChI:
InChI=1S/C17H28O4/c1-9-6-14(20-10(2)18)15-11(9)7-12-13(19)8-17(15,5)21-16(12,3)4/h9,11-15,19H,6-8H2,1-5H3/t9-,11?,12+,13?,14?,15?,17-/m1/s1

InChIKey:
KSJYGLBFXLTFDO-RYKSSSPPSA-N

DeepSMILES:
CC=O)OCC[C@H]CC5[C@@]C)CC[C@H]C7)CO6)C)C)))O))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC3CCC(OC3)C2C1

Scaffold Graph/Node level:
C1CC2CC3CCC(OC3)C2C1

Scaffold Graph level:
C1CC2CC3CCC(CC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.422

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Chemical structure download