Summary

IMPPAT Phytochemical identifier: IMPHY002414

Phytochemical name: Bruceene

Synonymous chemical names:
bruceene

External chemical identifiers:
CID:101600137, ZINC:ZINC000070457366

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Chemical structure information

SMILES:
O=C1O[C@@H]2C[C@H]3C(=C)C=C[C@H]([C@@]3([C@@H]3[C@@]42[C@]([C@H]1O)(O)[C@](C)(OC4)[C@H]([C@@H]3O)O)C)O

InChI:
InChI=1S/C20H26O8/c1-8-4-5-10(21)17(2)9(8)6-11-19-7-27-18(3,14(23)12(22)13(17)19)20(19,26)15(24)16(25)28-11/h4-5,9-15,21-24,26H,1,6-7H2,2-3H3/t9-,10+,11+,12+,13+,14-,15-,17+,18+,19+,20+/m0/s1

InChIKey:
XOCAUHIMAORHTN-AIGRQIEHSA-N

DeepSMILES:
O=CO[C@@H]C[C@H]C=C)C=C[C@H][C@@]6[C@@H][C@]%10[C@][C@H]%14O))O)[C@]C)OC5))[C@H][C@@H]6O))O))))))C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CCC2C1CC1OC(=O)CC3C4CCC2C13CO4

Scaffold Graph/Node level:
CC1CCCC2C1CC1OC(O)CC3C4CCC2C13CO4

Scaffold Graph level:
CC1CC2CC3C(C)CCCC3C3CCC4CCC23C4C1

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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: 4.014

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Chemical structure download