Summary

IMPPAT Phytochemical identifier: IMPHY003180

Phytochemical name: (1S,3S,5R,10R,11R,14R,16S,17R,18R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,10,19-triol;hydrochloride

Synonymous chemical names:
atisine hydrochloride

External chemical identifiers:
CID:24721577

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Chemical structure information

SMILES:
O[C@H]1C[C@@]2(C)CN3C4[C@@]5(C1)[C@@H]2[C@@H]3C[C@]12[C@H]5[C@H](O)[C@H](C(C41)O)C(=C)C2.Cl

InChI:
InChI=1S/C20H27NO3.ClH/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18;/h9-17,22-24H,1,3-7H2,2H3;1H/t9-,10-,11-,12?,13?,14+,15+,16+,17?,18-,19-,20-;/m0./s1

InChIKey:
FYJNFPYTJQUYMD-BXRMKKEUSA-N

DeepSMILES:
O[C@H]C[C@@]C)CNC[C@@]C8)[C@@H]6[C@@H]5C[C@][C@H]6[C@H]O)[C@H]CC%116)O))C=C)C6.Cl

Functional groups:
C=C(C)C, CN(C)C, CO, Cl

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CC4C5C6CCCC57C(C2CC1CC37)N4C6

Scaffold Graph/Node level:
CC1CC23CC4C5C6CCCC57C(C2CC1CC37)N4C6

Scaffold Graph level:
CC1CC23CC4C5CC6CCCC7(C64)C5C2CC1CC37

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.29

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Chemical structure download