Summary

IMPPAT Phytochemical identifier: IMPHY000481

Phytochemical name: Brevifoliol

Synonymous chemical names:
brevifoliol

Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C2=C(C)[C@H](C[C@]2(C[C@H]2[C@@]1(C)[C@@H](OC(=O)C)C[C@@H](C2=C)O)C(O)(C)C)O

InChI:
InChI=1S/C31H40O9/c1-16-21-14-31(29(5,6)37)15-23(35)17(2)25(31)26(40-28(36)20-11-9-8-10-12-20)27(39-19(4)33)30(21,7)24(13-22(16)34)38-18(3)32/h8-12,21-24,26-27,34-35,37H,1,13-15H2,2-7H3/t21-,22+,23+,24+,26-,27+,30+,31+/m1/s1

InChIKey:
VWGCDYGRSUJYGJ-GPOPEEISSA-N

DeepSMILES:
CC=O)O[C@H][C@H]OC=O)cccccc6))))))))C=CC)[C@H]C[C@]5C[C@H][C@@]%10C)[C@@H]OC=O)C)))C[C@@H]C6=C))O)))))))CO)C)C))))O

Functional groups:
C=C(C)C, CC(=O)OC, CC(C)=C(C)C, CO, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CC(OC(=O)c3ccccc3)C3=CCCC3CC12

Scaffold Graph/Node level:
CC1CCCC2CC(OC(O)C3CCCCC3)C3CCCC3CC12

Scaffold Graph level:
CC(CC1CC2CCCC(C)C2CC2CCCC12)C1CCCCC1

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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: Taxane diterpenoids

NP-Likeness score: 2.644

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Chemical structure download