Summary

IMPPAT Phytochemical identifier: IMPHY014640

Phytochemical name: 18-hydroxy-14-O-methylgadesine

Synonymous chemical names:
18-hydroxy-14-o-methylgadesine

External chemical identifiers:
CID:129693803

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Chemical structure information

SMILES:
CO[C@H]1[C@H]2C34[C@H]([C@]1(O)[C@@]1(O)C[C@@H]([C@@H]5C[C@@H]4[C@@H]1[C@H]5O)OC)N([C@@H]1[C@]2(CO)CCC3O1)CC

InChI:
InChI=1S/C23H35NO7/c1-4-24-18-22-11-7-10-12(29-2)8-21(27,14(11)15(10)26)23(18,28)17(30-3)16(22)20(9-25)6-5-13(22)31-19(20)24/h10-19,25-28H,4-9H2,1-3H3/t10-,11+,12-,13?,14+,15-,16+,17-,18+,19-,20-,21+,22?,23-/m0/s1

InChIKey:
GMIJIHKENVWFFK-JTJCJCNMSA-N

DeepSMILES:
CO[C@H][C@H]C[C@H][C@]5O)[C@@]O)C[C@@H][C@@H]C[C@@H]9[C@@H]7[C@H]5O))))))OC))))))N[C@@H][C@]6CO))CCC8O6))))))CC

Functional groups:
CO, COC, CO[C@@H](C)N(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2C3CC1CC3C13C4CCC5C(NC1C2CC53)O4

Scaffold Graph/Node level:
C1CC2C3CC1CC3C13C4CCC5C(NC1C2CC53)O4

Scaffold Graph level:
C1CC2C3CC1CC3C13C4CCC5C(C4)CC1C2CC53

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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: 3.789

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Chemical structure download