Summary

IMPPAT Phytochemical identifier: IMPHY002116

Phytochemical name: 1,2-Dihydrovomilenine

Synonymous chemical names:
1,2-dihydrovomilenine, 1,2-dihydrovomilenine reductase

External chemical identifiers:
CID:11953964, ChEBI:17372

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Chemical structure information

SMILES:
C/C=C1/[C@@H](O)N2[C@@H]3C4[C@H]1C[C@H]2[C@H]1[C@@](C4OC(=O)C)(C3)c2c(N1)cccc2

InChI:
InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,18-,19?,20+,21+/m0/s1

InChIKey:
DRMGJVPVCAJMDJ-OOGCYBINSA-N

DeepSMILES:
C/C=C/[C@@H]O)N[C@@H]C[C@H]/6C[C@H]6[C@H][C@@]C7OC=O)C))))C8)ccN5)cccc6

Functional groups:
C/C=C(C)[C@@H](O)N(C)C, COC(C)=O, cNC

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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: 2.222

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Chemical structure download