Summary

IMPPAT Phytochemical identifier: IMPHY006462

Phytochemical name: Ajmalan-17-ol, 19,20-didehydro-, (17R,19E)-(9CI)

Synonymous chemical names:
tetraphyllicine

External chemical identifiers:
CID:6436266, ZINC:ZINC000033838203

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Chemical structure information

SMILES:
C/C=C1/CN2[C@@H]3[C@@H]4[C@H]1C[C@H]2[C@H]1[C@@]([C@@H]4O)(C3)c2c(N1C)cccc2

InChI:
InChI=1S/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17-,18-,19+,20+/m0/s1

InChIKey:
VBEQZFNVRMPLSM-MVVFEDHTSA-N

DeepSMILES:
C/C=C/CN[C@@H][C@@H][C@H]/6C[C@H]6[C@H][C@@][C@@H]7O))C8)ccN5C))cccc6

Functional groups:
C/C=C(/C)C, CN(C)C, CO, cN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2C3CC45CC3C1CC2C4Nc1ccccc15

Scaffold Graph/Node level:
CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15

Scaffold Graph level:
CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Ajmaline-sarpagine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.411

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Chemical structure download