Chem
J-GLOBAL ID：200907074671577845   Nikkaji number：J13.236E

Andrographolide

アンドログラホリド
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C20H30O5
Molecular formula furigana： C20-H30-O5
Molecular weight： 350.455
InChI： InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1
InChI key： BOJKULTULYSRAS-OTESTREVSA-N
SMILES： C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C/C=C/3\[C@H](O)COC3=O)C(=C)CC[C@H]12
Systematic name  (4)：
  • (S)-3-[(E)-2-[[(1R,4aβ)-デカヒドロ-6α-ヒドロキシ-5α-ヒドロキシメチル-5,8aα-ジメチル-2-メチレンナフタレン]-1α-イル]エチリデン]ジヒドロ-4-ヒドロキシ-2(3H)-フラノン
  • (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-デカヒドロ-6-ヒドロキシ-5-(ヒドロキシメチル)-5,8a-ジメチル-2-メチレンナフタレン-1-イル]エチリデン]ジヒドロ-4-ヒドロキシ-2(3H)-フラノン
  • (3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-ヒドロキシ-5-(ヒドロキシメチル)-5,8a-ジメチル-2-メチリデン-デカヒドロナフタレン-1-イル]エチリデン}-4-ヒドロキシオキソラン-2-オン
  • (3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
Other name (4)：
  • アンドログラホリド
  • Andrographolide
  • (S)-3-[(E)-2-[[(1R,4aα)-Decahydro-6β-hydroxy-5β-hydroxymethyl-5,8aβ-dimethyl-2-methylenenaphthalen]-1β-yl]ethylidene]dihydro-4-hydroxy-2(3H)-furanone
  • (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenenaphthalene-1-yl]ethylidene]dihydro-4-hydroxy-2(3H)-furanone
CAS registry number： 5508-58-7
Regulation number (1)：
  • EINECS2268525
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