Cambogic acid
PubChem CID: 5353639
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| Compound Synonyms | gambogic acid, Guttatic acid, Cambogic acid, Guttic acid, 2752-65-0, (Z)-4-[12-hydroxy-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),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid, b-Guttilactone, b-Guttiferin, a-Gambogic acid, Beta-Guttiferrin, B'-Guttiferrin, Beta-Guttilactone, Spectrum5_000681, BSPBio_002493, SPECTRUM200007, CHEMBL1477081, SCHEMBL13613351, HMS503K21, HMS1923E05, CCG-38659, AKOS027470103, SDCCGMLS-0066458.P001, IDI1_001020, NCGC00095237-01, NCGC00095237-02, NCGC00095237-03, NCGC00095237-14, 1,51,5-Methano-1H,3H,11H-furo(3,4-G)pyrano(3,2-B)xanthene-1-crotonic acid |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Description | Isolated from Gamboge resin (exudate of Garcinia morella). Gambogic acid is found in herbs and spices and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-4-[12-hydroxy-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),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Class | Benzopyrans |
| Target Id | NPT149, NPT48, NPT93, NPT51, NPT792, NPT282, NPT151, NPT539, NPT58, NPT109 |
| Xlogp | 7.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Molecular Formula | C38H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEZHEQNLKAOMCA-XKZIYDEJSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.117 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Logd | 4.743 |
| Synonyms | a-Gambogic acid, b-Guttiferin, b-Guttilactone, Guttatic acid, Guttic acid, Gambogate, Gamboge acid, Gambogoic acid, (2Z)-4-[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-enoate, Gambogic acid |
| Compound Name | Cambogic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 628.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -7.924746139130437 |
| 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- |
| Smiles | CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Pyranoxanthones |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients