Secondary Metabolites Search

ANAGALLOSAPONIN I

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Structure

2D structure of ANAGALLOSAPONIN I
2D structure
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3D model

Drawn and modelled with RDKit, 3D viewer 3Dmol.js.

Names and identifiers

Name

ANAGALLOSAPONIN I

IUPAC name

(6aR,6bS,8R,8aS,9S,12bS,14bR,16S)-3-(((2S,3R,4S,5R)-4-hydroxy-5-(((2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-(((2R,3S,4R,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3-(((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-4,4,6a,6b,11,11,14b-heptamethyloctadecahydro-1H,9H-12b,8a-(epoxymethano)picene-8,9,16-triol

SMILES

C1(C[C@@H]([C@@]2%11C(C1)[C@@]3([C@@](C[C@H]2O)([C@]4(C(CC3)[C@@]5(C(CC4)C(C(CC5)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@@H](CO)O7)O[C@@H]8[C@H]([C@@H]([C@H]([C@H](CO)O8)O)O)O)O)O[C@@H]9[C@H]([C@@H]([C@H](CO9)O)O)O)O)O[C@@H]%10[C@H]([C@@H]([C@H]([C@@H](O%10)CO)O)O)O)(C)C)C)C)C)OC%11O)O)(C)C

General information

Molecular formula

C58H96O28

Molecular weight

1,241.38 g/mol

Monoisotopic mass

1,240.6088 Da

Classification

Pathway:
Terpenoids
Superclass:
Triterpenoids
Class:
Oleanane triterpenoids
Glycoside:
Yes

Chemical classification: NPClassifier (Kim et al., 2021)

Plants with the compound

Plant Plant part Amount Reference
Lysimachia arvensis (L.) U.Manns & Anderb. - -
Shoji, N., Umeyama, A., Yoshikawa, K., Arihara, S. (1994). Structures of anagallosaponins 1-v and their companion substances from Anagallis arvensis L. Chem Pharm Bull, 42(9), 1750-1755 doi:10.1248/cpb.42.1750