Summary

IMPPAT Phytochemical identifier: IMPHY012363

Phytochemical name: Ephedradine B

Synonymous chemical names:
ephedradine-b

External chemical identifiers:
CID:156055, ZINC:ZINC000085504886

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Chemical structure information

SMILES:
COc1cc(ccc1O)[C@@H]1Oc2c3[C@H]1C(=O)N1CCCCNCCCN[C@H](c(c3)cc2)CC(=O)NCCC1

InChI:
InChI=1S/C29H38N4O5/c1-37-25-17-20(6-8-23(25)34)28-27-21-16-19(7-9-24(21)38-28)22-18-26(35)32-13-5-15-33(29(27)36)14-3-2-10-30-11-4-12-31-22/h6-9,16-17,22,27-28,30-31,34H,2-5,10-15,18H2,1H3,(H,32,35)/t22-,27+,28-/m0/s1

InChIKey:
OZQWWKNRYQISEO-ZGOJTZKKSA-N

DeepSMILES:
COcccccc6O))))[C@@H]Occ[C@H]5C=O)NCCCCNCCCN[C@H]cc%16)cc%18)))CC=O)NCCC%17

Functional groups:
CN(C)C(C)=O, CNC, CNC(C)=O, cO, 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: 1.083

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Chemical structure download