Summary

IMPPAT Phytochemical identifier: IMPHY001967

Phytochemical name: Daphnetoxin

Synonymous chemical names:
daphnetoxin

External chemical identifiers:
CID:119454, ChEMBL:CHEMBL2023369, ChEBI:4321, ZINC:ZINC000008234244

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Chemical structure information

SMILES:
OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1

InChI:
InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1

InChIKey:
LGEROVMQYFTBDI-FFIGBMOQSA-N

DeepSMILES:
OC[C@]O[C@H]3[C@H][C@H]O[C@]O[C@]6[C@H][C@@][C@@H]%12O))O)C=O)C=C5)C)))))[C@@H]C[C@@]8O7)C=C)C))))C))))cccccc6

Functional groups:
C=C(C)C, CC1=CCCC1=O, CO, C[C@]1(C)O[C@H]1C, c[C@@]1(OC)OCCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C1CC1OC1C1C3OC4(c5ccccc5)OC3CCC21O4

Scaffold Graph/Node level:
OC1CCC2C1CC1OC1C1C3OC4(C5CCCCC5)OC3CCC21O4

Scaffold Graph level:
CC1CCC2C1CC1CC1C1C3CC4(C5CCCCC5)CC3CCC21C4

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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: Diterpenoids

NP Classifier Class: Daphnane diterpenoids

NP-Likeness score: 3.548

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Chemical structure download