Summary

IMPPAT Phytochemical identifier: IMPHY011170

Phytochemical name: Inegerrimine

Synonymous chemical names:
integerrimine

External chemical identifiers:
CID:6432460, ZINC:ZINC000000896055

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Chemical structure information

SMILES:
C/C=C/1C[C@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@@H](OC1=O)CC3

InChI:
InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m0/s1

InChIKey:
HKODIGSRFALUTA-PKCCZVHDSA-N

DeepSMILES:
C/C=CC[C@H]C)[C@]C)O)C=O)OCC=CCN[C@@H]5[C@@H]OC%15=O)))CC5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23

Scaffold Graph/Node level:
CC1CCCC(O)OCC2CCN3CCC(OC1O)C23

Scaffold Graph level:
CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolides and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.959

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Chemical structure download