Summary

IMPPAT Phytochemical identifier: IMPHY014571

Phytochemical name: 19-(R)-Hydroxydihydrogelsemine

Synonymous chemical names:
19-(r)-hydroxydihydrogelsemine

External chemical identifiers:
CID:101601182

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Chemical structure information

SMILES:
CN1C[C@@]2([C@@H]3[C@H]1[C@@H]1[C@H]2C[C@@H]([C@@]23C(=O)Nc3c2cccc3)OC1)[C@H](O)C

InChI:
InChI=1S/C20H24N2O3/c1-10(23)19-9-22(2)16-11-8-25-15(7-13(11)19)20(17(16)19)12-5-3-4-6-14(12)21-18(20)24/h3-6,10-11,13,15-17,23H,7-9H2,1-2H3,(H,21,24)/t10-,11+,13-,15+,16-,17+,19-,20+/m1/s1

InChIKey:
JDFOFHZAWHYLEB-RPNCFXRPSA-N

DeepSMILES:
CNC[C@@][C@@H][C@H]5[C@@H][C@H]5C[C@@H][C@]7C=O)Ncc5cccc6)))))))))OC6))))))))[C@H]O)C

Functional groups:
CN(C)C, CO, COC, cNC(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: Strychnos type

NP-Likeness score: 2.21

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Chemical structure download