Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016941

Phytochemical name: Veratrosine

Synonymous chemical names:
veratrosine

External chemical identifiers:
CID:CID_23616879, FDASRS:4IU7YM4FUK

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3Cc3c4ccc(c3C)[C@@H]([C@@H]3NC[C@H](C[C@H]3O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C33H49NO7/c1-16-11-26(36)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(9-10-33(19,4)25(23)13-24(22)17(21)2)40-32-31(39)30(38)29(37)27(15-35)41-32/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3/t16-,18-,20-,23-,25-,26+,27+,28-,29+,30-,31+,32+,33-/m0/s1

InChIKey:
WXQHVBNTINGJJR-NIFRNHPISA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6Ccc5cccc6C))[C@@H][C@@H]NC[C@H]C[C@H]6O)))C)))))C))))))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, CC=C(C)C, CNC

Link to spectral information:
MSBNK-Boise_State_Univ-BSU00003

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCCCO3)CCC2C2Cc3cc(CC4CCCCN4)ccc3C2C1

Scaffold Graph/Node level:
C1CCC(CC2CCC3C(C2)CC2C4CCC(OC5CCCCO5)CC4CCC32)NC1

Scaffold Graph level:
C1CCC(CC2CCC3C(C2)CC2C4CCC(CC5CCCCC5)CC4CCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Fluorenes

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Lysine alkaloids, Pseudoalkaloids

NP Classifier Class: Piperidine alkaloids, Steroidal alkaloids

NP-Likeness score: 2.586

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Chemical structure download