Summary

IMPPAT Phytochemical identifier: IMPHY011206

Phytochemical name: Brusatol

Synonymous chemical names:
brusatol

External chemical identifiers:
CID:12302104, ChEMBL:CHEMBL450464, ZINC:ZINC000100062210

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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]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O

InChI:
InChI=1S/C26H32O11/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/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26+/m0/s1

InChIKey:
ZZZYHIMVKOHVIH-MWFXHRFLSA-N

DeepSMILES:
COC=O)[C@@]OC[C@@][C@H]5[C@@H]OC=O)C=CC)C)))))C=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5

Scaffold Graph/Node level:
OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5

Scaffold Graph level:
CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5

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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: 3.632

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Chemical structure download