Summary

IMPPAT Phytochemical identifier: IMPHY005236

Phytochemical name: Cedrelone

Synonymous chemical names:
cedrelone

External chemical identifiers:
CID:21596358, ChEMBL:CHEMBL2269927, ZINC:ZINC000019795890, SureChEMBL:SCHEMBL887112, MolPort-003-804-142

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Chemical structure information

SMILES:
OC1=C2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2[C@](C1=O)(C)[C@@]13O[C@@H]1C[C@H]([C@@]3(CC2)C)c1ccoc1

InChI:
InChI=1S/C26H30O5/c1-22(2)17(27)7-9-23(3)16-6-10-24(4)15(14-8-11-30-13-14)12-18-26(24,31-18)25(16,5)21(29)19(28)20(22)23/h7-9,11,13,15-16,18,28H,6,10,12H2,1-5H3/t15-,16+,18+,23+,24-,25-,26+/m0/s1

InChIKey:
OQMUOVSEPOBWMK-BWLMZZBKSA-N

DeepSMILES:
OC=CCC)C)C=O)C=C[C@]6C)[C@@H][C@]C%10=O))C)[C@@]O[C@@H]3C[C@H][C@@]6CC%10))C))cccoc5

Functional groups:
CC(=O)C=CC, CC(C)=C(O)C(C)=O, C[C@H]1O[C@]1(C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=CC(=O)C3C2CCC2C(c4ccoc4)CC4OC423)C1

Scaffold Graph/Node level:
OC1CCC2C(C1)CC(O)C1C2CCC2C(C3CCOC3)CC3OC321

Scaffold Graph level:
CC1CCC2C(C1)CC(C)C1C2CCC2C(C3CCCC3)CC3CC321

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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: 3.223

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Chemical structure download