Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009715

Phytochemical name: Peimine

Synonymous chemical names:
Verticine, verticine, peimine

External chemical identifiers:
CID:CID_131900, ChEBI:CHEBI:9970, ZINC:ZINC000008234364, FDASRS:34QDF8UFSY, SureChEMBL:SCHEMBL336637, MolPort-006-823-864

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C

InChI:
InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1

InChIKey:
IUKLSMSEHKDIIP-BZMYINFQSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)[C@@H]O)C[C@@H][C@@H]6C[C@@H][C@H]5CC[C@H][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O)))))))))))))))))))))C

Functional groups:
CO, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21

Scaffold Graph level:
C1CCC2CC3C(CCC4C3CC3C5CCCCC5CCC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.858

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Chemical structure download