Summary

IMPPAT Phytochemical identifier: IMPHY001157

Phytochemical name: [(1S,3R,5S,8S,9R,11R,14R,16S,17R,18S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate

Synonymous chemical names:
acorine

External chemical identifiers:
CID:102066560

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@]2(C)CN3[C@H]4[C@@]5(C1)[C@@H]2[C@@H]3C[C@]12[C@H]5[C@H](O)[C@H](C([C@]41O)O)C(=C)C2

InChI:
InChI=1S/C22H29NO5/c1-9-4-20-7-12-15-19(3)5-11(28-10(2)24)6-21(15)16(20)14(25)13(9)17(26)22(20,27)18(21)23(12)8-19/h11-18,25-27H,1,4-8H2,2-3H3/t11-,12+,13-,14-,15-,16-,17?,18+,19-,20-,21+,22+/m1/s1

InChIKey:
XGTNTUKODZZCGL-YFTYYDBQSA-N

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

Functional groups:
C=C(C)C, CC(=O)OC, CN(C)C, CO

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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: 3.024

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Chemical structure download