Summary

IMPPAT Phytochemical identifier: IMPHY009027

Phytochemical name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate

Synonymous chemical names:
perilloside b

External chemical identifiers:
CID:21631012, ZINC:ZINC000145901122

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)C2=CC[C@H](CC2)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H24O7/c1-8(2)9-3-5-10(6-4-9)15(21)23-16-14(20)13(19)12(18)11(7-17)22-16/h5,9,11-14,16-20H,1,3-4,6-7H2,2H3/t9-,11-,12-,13+,14-,16+/m1/s1

InChIKey:
CDSQRAACZGXZNE-MMNFBHMQSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)C=CC[C@H]CC6))C=C)C))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C1=CCCCC1

Scaffold Graph/Node level:
OC(OC1CCCCO1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 2.558

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Chemical structure download