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Gambogoic acid A

PubChem CID: 101377134

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Compound Synonyms Gambogoic acid A, (Z)-2-Methyl-4-((1R,14as)-3,3,11-trimethyl-6a-methoxy-7,15-dioxo-8-hydroxy-11b-(4-methyl-3-pentenyl)-13-(3-methyl-2-butenyl)-1a,5a-methano-3abeta,4,5,6,6abeta,7-hexahydro-3H,11H-furo(3,4-g)pyrano(3,2-b)xanthene-1-yl)-2-butenoate, (Z)-2-Methyl-4-((1R,14as)-3,3,11-trimethyl-6a-methoxy-7,15-dioxo-8-hydroxy-11b-(4-methyl-3-pentenyl)-13-(3-methyl-2-butenyl)-1a,5a-methano-3abeta,4,5,6,6abeta,7-hexahydro-3H,11H-furo(3,4-g)pyrano(3,2-b)xanthene-1-yl)-2-butenoic acid, (Z)-2-Methyl-4-((1R,14as)-3,3,11-trimethyl-6alpha-methoxy-7,15-dioxo-8-hydroxy-11beta-(4-methyl-3-pentenyl)-13-(3-methyl-2-butenyl)-1alpha,5alpha-methano-3abeta,4,5,6,6abeta,7-hexahydro-3H,11H-furo(3,4-g)pyrano(3,2-b)xanthene-1-yl)-2-butenoate, (Z)-2-Methyl-4-((1R,14as)-3,3,11-trimethyl-6I+--methoxy-7,15-dioxo-8-hydroxy-11I2-(4-methyl-3-pentenyl)-13-(3-methyl-2-butenyl)-1I+-,5I+--methano-3abeta,4,5,6,6abeta,7-hexahydro-3H,11H-furo(3,4-g)pyrano(3,2-b)xanthene-1-yl)-2-butenoate, (Z)-2-Methyl-4-((1R,14as)-3,3,11-trimethyl-6I+--methoxy-7,15-dioxo-8-hydroxy-11I2-(4-methyl-3-pentenyl)-13-(3-methyl-2-butenyl)-1I+-,5I+--methano-3abeta,4,5,6,6abeta,7-hexahydro-3H,11H-furo(3,4-g)pyrano(3,2-b)xanthene-1-yl)-2-butenoic acid, (Z)-2-Methyl-4-[(1R,14as)-3,3,11-trimethyl-6a-methoxy-7,15-dioxo-8-hydroxy-11b-(4-methyl-3-pentenyl)-13-(3-methyl-2-butenyl)-1a,5a-methano-3abeta,4,5,6,6abeta,7-hexahydro-3H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-1-yl]-2-butenoate, (Z)-2-Methyl-4-[(1R,14as)-3,3,11-trimethyl-6a-methoxy-7,15-dioxo-8-hydroxy-11b-(4-methyl-3-pentenyl)-13-(3-methyl-2-butenyl)-1a,5a-methano-3abeta,4,5,6,6abeta,7-hexahydro-3H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-1-yl]-2-butenoic acid, (Z)-2-Methyl-4-[(1R,14as)-3,3,11-trimethyl-6alpha-methoxy-7,15-dioxo-8-hydroxy-11beta-(4-methyl-3-pentenyl)-13-(3-methyl-2-butenyl)-1alpha,5alpha-methano-3abeta,4,5,6,6abeta,7-hexahydro-3H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-1-yl]-2-butenoate, (Z)-2-Methyl-4-[(1R,14as)-3,3,11-trimethyl-6I+--methoxy-7,15-dioxo-8-hydroxy-11I2-(4-methyl-3-pentenyl)-13-(3-methyl-2-butenyl)-1I+-,5I+--methano-3abeta,4,5,6,6abeta,7-hexahydro-3H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-1-yl]-2-butenoate, (Z)-2-Methyl-4-[(1R,14as)-3,3,11-trimethyl-6I+--methoxy-7,15-dioxo-8-hydroxy-11I2-(4-methyl-3-pentenyl)-13-(3-methyl-2-butenyl)-1I+-,5I+--methano-3abeta,4,5,6,6abeta,7-hexahydro-3H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-1-yl]-2-butenoic acid, (Z)-4-((1S,2S,8R,15S,16S,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo(15.4.1.02,15.02,19.04,13.06,11)docosa-4(13),5,9,11-tetraen-19-yl)-2-methylbut-2-enoic acid, (Z)-4-[(1S,2S,8R,15S,16S,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid, EX-A6188
Topological Polar Surface Area 129.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 48.0
Isotope Atom Count 0.0
Molecular Complexity 1480.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (Z)-4-[(1S,2S,8R,15S,16S,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid
Prediction Hob 0.0
Xlogp 6.9
Molecular Formula C39H48O9
Prediction Swissadme 0.0
Inchi Key WRIWCDIPAFGNEY-AFXVHKFFSA-N
Fcsp3 0.5641025641025641
Logs -3.173
Rotatable Bond Count 9.0
Logd 4.011
Compound Name Gambogoic acid A
Prediction Hob Swissadme 0.0
Exact Mass 660.33
Formal Charge 0.0
Monoisotopic Mass 660.33
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 660.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 1.0
Esol -7.807684800000002
Inchi InChI=1S/C39H48O9/c1-20(2)11-10-16-37(8)17-15-23-29(40)27-30(41)28-33(45-9)25-19-26-36(6,7)48-38(34(25)42,18-14-22(5)35(43)44)39(26,28)47-32(27)24(31(23)46-37)13-12-21(3)4/h11-12,14-15,17,25-26,28,33,40H,10,13,16,18-19H2,1-9H3,(H,43,44)/b22-14-/t25-,26-,28-,33-,37+,38-,39-/m0/s1
Smiles CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H]([C@@H]([C@@H]4C3=O)OC)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C)C
Nring 7.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Callitriche Stagnalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Croton Discolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Fragaria Chiloensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Millettia Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Pteris Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Ruscus Hypoglossum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Salix Babylonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Scrophularia Glabrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Toxicodendron Radicans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Vernonanthura Discolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Wrightia Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients
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