Summary

IMPPAT Phytochemical identifier: IMPHY009223

Phytochemical name: Saussureamine E

Synonymous chemical names:
saussureamine e

External chemical identifiers:
CID:101641686

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Chemical structure information

SMILES:
C=C1CC[C@H]([C@]2([C@H]1[C@H]1OC[C@H]([C@@H]1CC2)CN1CCC[C@H]1C(=O)O)C)O

InChI:
InChI=1S/C20H31NO4/c1-12-5-6-16(22)20(2)8-7-14-13(11-25-18(14)17(12)20)10-21-9-3-4-15(21)19(23)24/h13-18,22H,1,3-11H2,2H3,(H,23,24)/t13-,14+,15+,16-,17-,18+,20+/m1/s1

InChIKey:
ZADAXYKZUWBGBO-LOYNAMIBSA-N

DeepSMILES:
C=CCC[C@H][C@][C@H]6[C@H]OC[C@H][C@@H]5CC9)))CNCCC[C@H]5C=O)O)))))))))))))C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCC3C(CN4CCCC4)COC3C12

Scaffold Graph/Node level:
CC1CCCC2CCC3C(CN4CCCC4)COC3C12

Scaffold Graph level:
CC1CCCC2CCC3C(CC4CCCC4)CCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 1.855

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Chemical structure download