Guignardone I
PubChem CID: 139584165
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| Compound Synonyms | Guignardone I, (1R,3aR,5S,7S,9aS)-5-hydroxy-1-(2-hydroxypropan-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one, (1R,3aR,5S,7S,9aS)-5-hydroxy-1-(2-hydroxypropan-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta(b)chromen-8-one, CHEBI:200862 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3aR,5S,7S,9aS)-5-hydroxy-1-(2-hydroxypropan-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C17H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WRBUZDRDVYGZFV-KEKQHROYSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.639 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.428 |
| Compound Name | Guignardone I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0671179999999993 |
| Inchi | InChI=1S/C17H26O5/c1-16(2,20)10-5-6-17(3)11(10)7-9-14(19)13(21-4)8-12(18)15(9)22-17/h10-13,18,20H,5-8H2,1-4H3/t10-,11+,12+,13+,17-/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@H]1CC3=C(O2)[C@H](C[C@@H](C3=O)OC)O)C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Genista Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Saprosma Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients