Summary

IMPPAT Phytochemical identifier: IMPHY006740

Phytochemical name: Glabrolide

Synonymous chemical names:
glabrolide

External chemical identifiers:
CID:90479675, ZINC:ZINC000223793563, FDASRS:0WEA004YF1, MolPort-046-156-417

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Chemical structure information

SMILES:
O=C1C=C2[C@@H]3C[C@]4(C)C[C@H]([C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)OC4=O

InChI:
InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1

InChIKey:
SSHDNSCEQSPWIM-FVTWEACWSA-N

DeepSMILES:
O=CC=C[C@@H]C[C@]C)C[C@H][C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)))))OC5=O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC1CC1C3=CC(=O)C4C5CCCCC5CCC4C3CCC21

Scaffold Graph/Node level:
OC1CC2C3CC4CC(OC4O)C3CCC2C2CCC3CCCCC3C12

Scaffold Graph level:
CC1CC2CC1CC1C2CCC2C1CC(C)C1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.307

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Chemical structure download