Chem
J-GLOBAL ID：200907093306626238   Nikkaji number：J146.463I

Gambogic acid

ガンボギン酸
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： C38H44O8
Molecular formula furigana： C38-H44-O8
Molecular weight： 628.762
InChI： InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1
InChI key： GEZHEQNLKAOMCA-RRZNCOCZSA-N
SMILES： CC(=CCC[C@@]1(C)Oc2c(CC=C(C)C)c3O[C@@]45[C@H]6C[C@@H](C=C4C(=O)c3c(O)c2C=C1)C(=O)[C@]5(C/C=C(/C)\C(=O)O)OC6(C)C)C
Systematic name  (3)：
  • (Z)-2-メチル-4-[(1R,14aS)-3aβ,4,5,7-テトラヒドロ-8-ヒドロキシ-3,3,11-トリメチル-13-(3-メチル-2-ブテニル)-11β-(4-メチル-3-ペンテニル)-7,15-ジオキソ-1α,5α-メタノ-3H,11H-フロ[3,4-g]ピラノ[3,2-b]キサンテン-1-イル]-2-ブテン酸
  • (2Z)-4-[(1S,2S,8R,17S,19R)-12-ヒドロキシ-8,21,21-トリメチル-5-(3-メチルブタ-2-エン-1-イル)-8-(4-メチルペンタ-3-エン-1-イル)-14,18-ジオキソ-3,7,20-トリオキサヘキサシクロ[15.4.1.02,15.02,19.04,13.06,11]ドコサ-4(13),5,9,11,15-ペンタエン-19-イル]-2-メチルブタ-2-エン酸
  • (2Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
Other name (10)：
  • β-G
  • Gambogic acid
  • ガンボギン酸
  • ガンボグ酸
  • (Z)-2-Methyl-4-[(1R,14aS)-3aβ,4,5,7-tetrahydro-8-hydroxy-3,3,11-trimethyl-13-(3-methyl-2-butenyl)-11β-(4-methyl-3-pentenyl)-7,15-dioxo-1α,5α-methano-3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-butenoic acid
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CAS registry number： 2752-65-0
KEGG COMPOUND： C10062
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