Summary

IMPPAT Phytochemical identifier: IMPHY014722

Phytochemical name: Gelsemine, 1-methoxy-

Synonymous chemical names:
1-meo-gelsemine

External chemical identifiers:
CID:5491636

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Chemical structure information

SMILES:
CON1c2ccccc2[C@]2(C1=O)[C@H]1OCC3[C@@H]4[C@H]2C([C@@H]3C1)(C=C)CN4C

InChI:
InChI=1S/C21H24N2O3/c1-4-20-11-22(2)17-12-10-26-16(9-14(12)20)21(18(17)20)13-7-5-6-8-15(13)23(25-3)19(21)24/h4-8,12,14,16-18H,1,9-11H2,2-3H3/t12?,14-,16+,17-,18+,20?,21+/m1/s1

InChIKey:
SSSCMFCWHWCCEH-LGUFPRDESA-N

DeepSMILES:
CONcccccc6[C@]C9=O))[C@H]OCC[C@@H][C@H]7C[C@@H]5C9))C=C))CN5C

Functional groups:
C=CC, CN(C)C, COC, cN(OC)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12C1CC3C(CO1)C1NCC3C12

Scaffold Graph/Node level:
OC1NC2CCCCC2C12C1CC3C(CO1)C1NCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C12C1CCC3C(C1)C1CCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Gelsemium alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.783

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Chemical structure download