Summary

IMPPAT Phytochemical identifier: IMPHY008528

Phytochemical name: Glaucolide B

Synonymous chemical names:
glaucolide b

External chemical identifiers:
CID:442250, ChEMBL:CHEMBL4278902, ChEBI:5375, ZINC:ZINC000004098113

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Chemical structure information

SMILES:
CC(=O)OCC1=C2[C@@H](OC(=O)C)C[C@@](C)(OC(=O)C)C(=O)CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C

InChI:
InChI=1S/C21H26O10/c1-10(22)27-9-13-16-14(28-11(2)23)8-21(5,30-12(3)24)15(25)6-7-20(4)18(31-20)17(16)29-19(13)26/h14,17-18H,6-9H2,1-5H3/t14-,17-,18+,20+,21+/m0/s1

InChIKey:
JNLNEIIZZQABDP-ZBWGKUOUSA-N

DeepSMILES:
CC=O)OCC=C[C@@H]OC=O)C)))C[C@@]C)OC=O)C)))C=O)CC[C@@][C@@H][C@H]%10OC%13=O))))O3))C

Functional groups:
CC(=O)OC, CC(C)=O, CC1=C(C)COC1=O, COC(C)=O, C[C@@]1(C)O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2=CC(=O)OC2C2OC2CC1

Scaffold Graph/Node level:
OC1CCCC2CC(O)OC2C2OC2CC1

Scaffold Graph level:
CC1CCCC2CC(C)CC2C2CC2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.756

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Chemical structure download