Summary

IMPPAT Phytochemical identifier: IMPHY006511

Phytochemical name: Madurensine

Synonymous chemical names:
madurensine

External chemical identifiers:
CID:5459074

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Chemical structure information

SMILES:
C/C=C/1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@@H](OC1=O)[C@@H](O)C23

InChI:
InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(25-16(11)21)15(20)14(12)19/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4+/t10-,13-,14?,15-,18-/m1/s1

InChIKey:
QBXXZMDYXQHARQ-VREGACOESA-N

DeepSMILES:
C/C=CC[C@@H]C)[C@@]C)O)C=O)OCC=CCNC[C@@H]OC%15=O)))[C@@H]O)C85

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=CCN3CC(CC23)OC1=O

Scaffold Graph/Node level:
CC1CCCC(O)OCC2CCN3CC(CC23)OC1O

Scaffold Graph level:
CC1CCCC(C)C(C)CC2CC3CCC(CC1)C3C2

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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: 2.773

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Chemical structure download