7-Methoxygambogellic acid
PubChem CID: 25208761
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| Compound Synonyms | 7-Methoxygambogellic acid, CHEMBL539963 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-4-[(1S,2S,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C39H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADCLULBCVNNGML-ZLLHNYIWSA-N |
| Fcsp3 | 0.5641025641025641 |
| Logs | -3.327 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.539 |
| Compound Name | 7-Methoxygambogellic 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 | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.7381856 |
| Inchi | InChI=1S/C39H46O9/c1-19(2)10-11-23-31-27(24-16-36(8,46-31)14-13-22(24)20(3)4)30(41)28-29(40)25-17-37(45-9)18-26-35(6,7)48-38(34(37)44,15-12-21(5)33(42)43)39(25,26)47-32(23)28/h10,12,17,22,24,26,41H,3,11,13-16,18H2,1-2,4-9H3,(H,42,43)/b21-12-/t22?,24?,26-,36?,37-,38-,39+/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@](C=C4C3=O)(C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)OC)O)C7CC(O2)(CCC7C(=C)C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients