Summary

IMPPAT Phytochemical identifier: IMPHY003911

Phytochemical name: Imperialine

Synonymous chemical names:
imperialine, kashimirine (imperialine), kashmirine

External chemical identifiers:
CID:442977, ChEMBL:CHEMBL1623724, ZINC:ZINC000008214406, FDASRS:JKN43410XZ, MolPort-047-132-858

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)C(=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/C27H43NO3/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/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1

InChIKey:
IQDIERHFZVCNRZ-LRCDAWNTSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)C=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:
CC(C)=O, CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12

Scaffold Graph level:
CC1CC2C(CC3C4CC5CCCCC5CC4CCC32)C2CCCCC12

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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: 2.84

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Chemical structure download