Desoxygambogenin
PubChem CID: 16078252
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| Compound Synonyms | Desoxygambogenin, CHEMBL3809214, 7-((2E)-3,7-Dimethylocta-2,6-dienyl)(15S,1R,2R,13R)-5,15-bis(3-methylbut-2-enyl)-6,8-dihydroxy-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.0<2,11>.0<2,15>.0<4,9>]octadeca-4(9),5,7,11-tetraene-10,14-dione |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,13R,15S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C38H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYSLEZZCJZXNQG-OWATVDOJSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.88 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.124 |
| Compound Name | Desoxygambogenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 600.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.861544290909094 |
| Inchi | InChI=1S/C38H48O6/c1-21(2)11-10-12-24(7)14-16-26-31(39)27(15-13-22(3)4)34-30(32(26)40)33(41)28-19-25-20-29-36(8,9)44-37(35(25)42,18-17-23(5)6)38(28,29)43-34/h11,13-14,17,19,25,29,39-40H,10,12,15-16,18,20H2,1-9H3/b24-14+/t25-,29?,37+,38-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C(=O)C3=C[C@H]4CC5[C@]3(O2)[C@@](C4=O)(OC5(C)C)CC=C(C)C)CC=C(C)C)O)/C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients