Summary

IMPPAT Phytochemical identifier: IMPHY006285

Phytochemical name: Dehydrobrusatol

Synonymous chemical names:
dehydrobrusatol

External chemical identifiers:
CID:59087297, ChEMBL:CHEMBL2037040, ZINC:ZINC000084653109

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Chemical structure information

SMILES:
COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4CC2=C(C(=O)C(=C[C@@]2([C@H]3[C@H]([C@@H]1O)O)C)O)C

InChI:
InChI=1S/C26H30O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,8,14,17-21,27,30-31H,7,9H2,1-5H3/t14-,17-,18-,19-,20-,21+,24+,25-,26+/m1/s1

InChIKey:
FVPJJJBZBYEPPP-IRPUDBTHSA-N

DeepSMILES:
COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)C=CC)C)))))C=O)O[C@@H]6CC=CC=O)C=C[C@@]6[C@H]%14[C@H][C@@H]%19O))O)))C)))O)))C

Functional groups:
CC(C)=CC(=O)OC, CC1=C(C)C(=O)C(O)=CC1, CO, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=C1)CC1OC(=O)CC3C4CCC2C13CO4

Scaffold Graph/Node level:
OC1CCC2C(C1)CC1OC(O)CC3C4CCC2C13CO4

Scaffold Graph level:
CC1CCC2C(C1)CC1CC(C)CC3C4CCC2C13CC4

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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: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.452

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Chemical structure download