Summary

IMPPAT Phytochemical identifier: IMPHY012617

Phytochemical name: Ephedradine c

Synonymous chemical names:
ephedradine-c

External chemical identifiers:
CID:558490

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Chemical structure information

SMILES:
COc1cc(ccc1OC)C1Oc2c3C1C(=O)N1CCCCNCCCNC(c(c3)cc2)CC(=O)NCCC1

InChI:
InChI=1S/C30H40N4O5/c1-37-25-10-8-21(18-26(25)38-2)29-28-22-17-20(7-9-24(22)39-29)23-19-27(35)33-14-6-16-34(30(28)36)15-4-3-11-31-12-5-13-32-23/h7-10,17-18,23,28-29,31-32H,3-6,11-16,19H2,1-2H3,(H,33,35)

InChIKey:
ROGWZMZVDLVUGM-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))COccC5C=O)NCCCCNCCCNCcc%16)cc%18)))CC=O)NCCC%17

Functional groups:
CC(=O)N(C)C, CNC, CNC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2NCCCNCCCCN(CCCN1)C(=O)C1c3cc2ccc3OC1c1ccccc1

Scaffold Graph/Node level:
OC1CC2NCCCNCCCCN(CCCN1)C(O)C1C3CC2CCC3OC1C1CCCCC1

Scaffold Graph level:
CC1CCCCC2CCCCCCCCCC(C1)C1CCC3CC(C4CCCCC4)C(C2C)C3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Polyamines

NP-Likeness score: 0.859

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Chemical structure download