Summary

IMPPAT Phytochemical identifier: IMPHY001417

Phytochemical name: Vilmorrianone

Synonymous chemical names:
vilmorrianone

External chemical identifiers:
CID:44566629, ChEMBL:CHEMBL516691, ChEBI:66358, ZINC:ZINC000040392630

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@@]2(C)CN([C@H]3[C@@]4(C1)[C@@H]2C(=O)C(=O)[C@]12[C@H]4C[C@H](C(=O)[C@H]31)C(=C)C2)C

InChI:
InChI=1S/C23H27NO5/c1-10-6-22-14-5-13(10)16(26)15(22)19-23(14)8-12(29-11(2)25)7-21(3,9-24(19)4)18(23)17(27)20(22)28/h12-15,18-19H,1,5-9H2,2-4H3/t12-,13-,14+,15+,18+,19+,21-,22+,23+/m0/s1

InChIKey:
MCKIOPXSFPCTTR-NGELOBKFSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23C(=O)C(=O)C4C5CCCC46C(NC5)C2C(=O)C1CC36

Scaffold Graph/Node level:
CC1CC23C(O)C(O)C4C5CCCC46C(NC5)C2C(O)C1CC36

Scaffold Graph level:
CC1CC23C(C)C(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: 3.086

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Chemical structure download