Summary

IMPPAT Phytochemical identifier: IMPHY002287

Phytochemical name: Ipalbine

Synonymous chemical names:
ipalbine

External chemical identifiers:
CID:101306747

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)C2=C(C)CC3N(C2)CCC3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H29NO6/c1-12-9-14-3-2-8-22(14)10-16(12)13-4-6-15(7-5-13)27-21-20(26)19(25)18(24)17(11-23)28-21/h4-7,14,17-21,23-26H,2-3,8-11H2,1H3/t14?,17-,18-,19+,20-,21-/m1/s1

InChIKey:
QUYDWYUNUYQKBM-XAXWTWDHSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))C=CC)CCNC6)CCC5)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CN(C)C, CO, cC(C)=C(C)C, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C(c2ccc(OC3CCCCO3)cc2)CN2CCCC2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(C3CCC4CCCN4C3)CC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(C3CCC4CCCC4C3)CC2)CC1

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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: 1.349

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Chemical structure download