Summary

IMPPAT Phytochemical identifier: IMPHY014737

Phytochemical name: 16-Hydroxy-16,22-dihydroapparicine

Synonymous chemical names:
16-hydroxy-16,22-dihydroapparicine

External chemical identifiers:
CID:13783715, ZINC:ZINC000033955358

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Chemical structure information

SMILES:
C/C=C1/CN2CC[C@@H]1[C@](C)(O)c1c(C2)c2c([nH]1)cccc2

InChI:
InChI=1S/C18H22N2O/c1-3-12-10-20-9-8-15(12)18(2,21)17-14(11-20)13-6-4-5-7-16(13)19-17/h3-7,15,19,21H,8-11H2,1-2H3/b12-3-/t15-,18-/m0/s1

InChIKey:
PZYMRTAVKVZYMI-MJJYKSKZSA-N

DeepSMILES:
C/C=C/CNCC[C@@H]/6[C@]C)O)ccC8)cc[nH]5)cccc6

Functional groups:
C/C=C(/C)C, CN(C)C, CO, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC1Cc1[nH]c3ccccc3c1C2

Scaffold Graph/Node level:
CC1CN2CCC1CC1NC3CCCCC3C1C2

Scaffold Graph level:
CC1CC2CCC1CC1CC3CCCCC3C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Vallesaman alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.643

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Chemical structure download