Summary

IMPPAT Phytochemical identifier: IMPHY000231

Phytochemical name: Hetisinone

Synonymous chemical names:
hetisinone

External chemical identifiers:
CID:101930090

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Chemical structure information

SMILES:
O=C1C[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@H]41)O)C(=C)C2

InChI:
InChI=1S/C20H25NO3/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/h10-17,23-24H,1,3-7H2,2H3/t10-,11-,12+,13?,14+,15+,16+,17+,18+,19-,20-/m0/s1

InChIKey:
WCGQPPIMPLNHFG-UVWZWZDJSA-N

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

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=C1CC23CC4C5C6CC(=O)CC57C(C2CC1CC37)N4C6

Scaffold Graph/Node level:
CC1CC23CC4C5C6CC(O)CC57C(C2CC1CC37)N4C6

Scaffold Graph level:
CC1CC2CC3C4CC56CC(C)C7CC5C3C(C1)(C24)C6C7

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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: 3.447

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Chemical structure download