Oxygambogic Acid
PubChem CID: 45267154
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| Compound Synonyms | Oxygambogic acid, CHEMBL540663, 1097882-28-4 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-4-[(1S,2S,17S,19R)-12-hydroxy-8-[(E)-5-hydroxy-5-methylhex-3-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-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 |
| Xlogp | 6.0 |
| Molecular Formula | C39H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXSGQRROBDYCSJ-YVMJPLCQSA-N |
| Fcsp3 | 0.5128205128205128 |
| Logs | -3.051 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.091 |
| Compound Name | Oxygambogic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 658.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.234485600000001 |
| Inchi | InChI=1S/C39H46O9/c1-21(2)11-12-25-31-24(14-17-37(8,46-31)16-10-9-15-35(4,5)45)29(40)28-30(41)26-19-23-20-27-36(6,7)48-38(33(23)42,18-13-22(3)34(43)44)39(26,27)47-32(25)28/h9,11,13-15,17,19,23,27,40,45H,10,12,16,18,20H2,1-8H3,(H,43,44)/b15-9+,22-13-/t23-,27+,37?,38+,39-/m1/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C=CC(O2)(C)CC/C=C/C(C)(C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients