Summary

IMPPAT Phytochemical identifier: IMPHY003090

Phytochemical name: Bruceantarin

Synonymous chemical names:
bruceantarin

External chemical identifiers:
CID:3084828, ZINC:ZINC000070451010

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Chemical structure information

SMILES:
COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)c2ccccc2)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/C28H30O11/c1-12-14-9-16-27-11-37-28(25(35)36-3,22(32)18(31)20(27)26(14,2)10-15(29)17(12)30)21(27)19(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-8,14,16,18-22,30-32H,9-11H2,1-3H3/t14-,16+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1

InChIKey:
TUKVWIYSWDDKKX-QQHLYMAWSA-N

DeepSMILES:
COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)cccccc6))))))))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, CO, COC, COC(C)=O, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC3OC(=O)C(OC(=O)c4ccccc4)C4C5CCC(C2C1)C34CO5

Scaffold Graph/Node level:
OC1CCC2CC3OC(O)C(OC(O)C4CCCCC4)C4C5CCC(C2C1)C34CO5

Scaffold Graph level:
CC1CCC2CC3CC(C)C(CC(C)C4CCCCC4)C4C5CCC(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: 3.128

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Chemical structure download