Summary

IMPPAT Phytochemical identifier: IMPHY001185

Phytochemical name: Dehydrobruceine B

Synonymous chemical names:
dehydrobruceine b

External chemical identifiers:
CID:101967133, ZINC:ZINC000059589354

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Chemical structure information

SMILES:
COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)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/C23H26O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h6,12,14-18,25,27-28H,5,7H2,1-4H3/t12-,14-,15-,16-,17-,18+,21+,22-,23+/m1/s1

InChIKey:
JXTROYJRNXSSKW-XUVISEOFSA-N

DeepSMILES:
COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)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(=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: 3.58

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Chemical structure download