Summary

IMPPAT Phytochemical identifier: IMPHY008843

Phytochemical name: Mehranine

Synonymous chemical names:
mehranine

Chemical structure information

SMILES:
CC[C@@]12CC[C@H]3[C@@]4([C@H]2N(C[C@@H]2[C@H]1O2)CC4)c1ccccc1N3C

InChI:
InChI=1S/C20H26N2O/c1-3-19-9-8-16-20(13-6-4-5-7-14(13)21(16)2)10-11-22(18(19)20)12-15-17(19)23-15/h4-7,15-18H,3,8-12H2,1-2H3/t15-,16+,17-,18+,19-,20+/m1/s1

InChIKey:
MCOCUHRVJGWOJQ-FGSPNWDHSA-N

DeepSMILES:
CC[C@]CC[C@H][C@@][C@H]6NC[C@@H][C@H]%10O3))))CC5))))cccccc6N9C

Functional groups:
CN(C)C, C[C@H]1O[C@H]1C, cN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)NC1CCC3C4OC4CN4CCC21C34

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidospermatan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 2.305

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Chemical structure download