Allogambogic acid
PubChem CID: 6444544
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| Compound Synonyms | Allogambogic acid, 6129-34-6, 8,12-Methano-2H-furo(3,2-g)pyrano(2,3-a)xanthene-10a(11H)-crotonic acid, 8,9,12,14-tetrahydro-5-hydroxy-alpha,2,9,9-tetramethyl-6-(3-methyl-2-butenyl)-2-(4-methyl-3-pentenyl)-11,14-dioxo- |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-[6-hydroxy-10,21,21-trimethyl-5-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-14,18-dioxo-3,11,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.07,12]docosa-4,6,8,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C38H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTVYWYLMVSZOSU-LPYMAVHISA-N |
| Fcsp3 | 0.5 |
| Logs | -2.458 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.768 |
| Compound Name | Allogambogic acid |
| 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 |
| Esol | -7.578246139130436 |
| Inchi | InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-25-29(39)24(12-11-21(3)4)32-28(31(25)44-36)30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,38(26,27)45-32)17-13-22(5)34(42)43/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(C(=C3C(=C2O1)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)C/C=C(\C)/C(=O)O)CC=C(C)C)O)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients