Summary

IMPPAT Phytochemical identifier: IMPHY013161

Phytochemical name: Glaucin B

Synonymous chemical names:
glaucin b

External chemical identifiers:
CID:14021705, ZINC:ZINC000096023662, MolPort-039-052-486

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@@H]2C(C)(C)O[C@@H]3[C@]2(COC(=O)C3)[C@@H]2[C@](C1=O)(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1cocc1

InChI:
InChI=1S/C28H32O10/c1-13(29)35-18-19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)21(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,5)20(18)31/h7,9,11,15-16,18-19,21-22H,6,8,10,12H2,1-5H3/t15-,16-,18-,19+,21-,22+,25-,26-,27-,28+/m0/s1

InChIKey:
IHOHGVDNDQTZGL-MDOWBRFOSA-N

DeepSMILES:
CC=O)O[C@H][C@@H]CC)C)O[C@@H][C@]5COC=O)C6))))[C@@H][C@]C9=O))C)[C@@]O[C@@H]3C=O)O[C@H][C@@]7CC%11))C))ccocc5

Functional groups:
CC(=O)OC, CC(C)=O, COC, COC(C)=O, C[C@]12CCOC(=O)[C@H]1O2, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OCC3CC(=O)C4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C32CO1

Scaffold Graph/Node level:
OC1CC2OCC3CC(O)C4C(CCC5C(C6CCOC6)OC(O)C6OC564)C32CO1

Scaffold Graph level:
CC1CCC23C(CCC2CC(C)C2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1

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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: Limonoids

NP-Likeness score: 3.451

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Chemical structure download