7-Oxogedunin
PubChem CID: 21594780
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| Compound Synonyms | 7-Oxogedunin, (1S,3aS,4aR,4bR,6aR,10aS,10bR,12aS)-1-(Furan-3-yl)-4b,7,7,10a,12a-pentamethyl-6,6a,7,10a,10b,11,12,12a-octahydronaphtho[2,1-f]oxireno[2,3-d]isochromene-3,5,8(1H,3aH,4bH)-trione, 7-Ketogedunin, 7-oxo-Gedunin, CHEMBL452232, 1-(3-furyl)-4b,7,7,10a,12a-pentamethyl-1,6a,7,10a,10b,11,12,12a- octahydronaphtho[2,1-f]oxireno[2,3-d]isochromene-3,5,8(3aH,4bH,6H)-trione |
|---|---|
| Topological Polar Surface Area | 86.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4S,7S,8S,11R,12S,17R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15,19-trione |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C26H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PMISPNORJONCHB-OASIGRBWSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.927 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.871 |
| Compound Name | 7-Oxogedunin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.706349000000001 |
| Inchi | InChI=1S/C26H30O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pseudocedrela Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Source_db:cmaup_ingredients