Summary

IMPPAT Phytochemical identifier: IMPHY006235

Phytochemical name: Methoxyipomine

Synonymous chemical names:
methoxyipomine

External chemical identifiers:
CID:6442876

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)OCC2OC(Oc3ccc(cc3)C3=C(C)CC4N(C3)CCC4)C(C(C2O)O)O)ccc1O

InChI:
InChI=1S/C31H37NO9/c1-18-14-21-4-3-13-32(21)16-23(18)20-7-9-22(10-8-20)40-31-30(37)29(36)28(35)26(41-31)17-39-27(34)12-6-19-5-11-24(33)25(15-19)38-2/h5-12,15,21,26,28-31,33,35-37H,3-4,13-14,16-17H2,1-2H3/b12-6+

InChIKey:
CBZLQXLOZOWNCD-WUXMJOGZSA-N

DeepSMILES:
COccc/C=C/C=O)OCCOCOcccccc6))C=CC)CCNC6)CCC5)))))))))))))CCC6O))O))O))))))))))ccc6O

Functional groups:
CN(C)C, CO, c/C=C/C(=O)OC, cC(C)=C(C)C, cO, cOC, cOC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc(C3=CCC4CCCN4C3)cc2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2CCC(C3CCC4CCCN4C3)CC2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CCC(C3CCC4CCCC4C3)CC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 1.201

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Chemical structure download