Summary

IMPPAT Phytochemical identifier: IMPHY002224

Phytochemical name: Hetidine

Synonymous chemical names:
hetidine

External chemical identifiers:
CID:101685340

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Chemical structure information

SMILES:
CN1C[C@]2(C)[C@H](O)[C@@H](C[C@]34[C@H]1[C@H]1C(=O)[C@H]5C[C@@H]4[C@]1(CC(=O)[C@H]23)CC5=C)O

InChI:
InChI=1S/C21H27NO4/c1-9-5-20-6-11(23)16-19(2)8-22(3)17-14(20)15(25)10(9)4-13(20)21(16,17)7-12(24)18(19)26/h10,12-14,16-18,24,26H,1,4-8H2,2-3H3/t10-,12+,13+,14+,16+,17+,18+,19-,20+,21+/m0/s1

InChIKey:
LHSMCOYXDSMPQS-ULBWLWKQSA-N

DeepSMILES:
CNC[C@]C)[C@H]O)[C@@H]C[C@@][C@H]8[C@H]C=O)[C@H]C[C@@H]7[C@]6CC=O)[C@H]%15%11)))CC6=C))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CC(=O)C4C5CCCC46C(NC5)C2C(=O)C1CC36

Scaffold Graph/Node level:
CC1CC23CC(O)C4C5CCCC46C(NC5)C2C(O)C1CC36

Scaffold Graph level:
CC1CC23CC(C)C4C5CCCC46C(CC5)C2C(C)C1CC36

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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: 3.418

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Chemical structure download