Summary

IMPPAT Phytochemical identifier: IMPHY007424

Phytochemical name: Cryptopleurine

Synonymous chemical names:
cryptopleurine

External chemical identifiers:
CID:92765, ChEMBL:CHEMBL198075, ChEBI:3932, ZINC:ZINC000004098776, FDASRS:3JZK58H75B, SureChEMBL:SCHEMBL12780396, MolPort-047-659-651

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Chemical structure information

SMILES:
COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCCC[C@@H]2C1)OC

InChI:
InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1

InChIKey:
RSHYSOGXGSUUIJ-OAHLLOKOSA-N

DeepSMILES:
COcccccc6)cccOC))ccc6cc%10CNCCCC[C@@H]6C%10))))))))))))OC

Functional groups:
CN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c1c(c3ccccc32)CN2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)C1CCCCC1C1CN3CCCCC3CC21

Scaffold Graph level:
C1CCC2CC3C4CCCCC4C4CCCCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Phenanthroquinolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 0.393

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Chemical structure download