(1S,5S,5aS,8aR,9S)-1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
PubChem CID: 95049893
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | MWDNWQAVYQDZQI-WXOFPVIGSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | (1S,5S,5aS,8aR,9S)-1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,5S,5aS,8aR,9S)-1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.6975832000000002 |
| Inchi | InChI=1S/C15H22O5/c1-14(2)4-7-9(6-14)15(3,19)5-8-10(11(7)16)13(18)20-12(8)17/h7,9,11,13,16,18-19H,4-6H2,1-3H3/t7-,9+,11+,13+,15+/m1/s1 |
| Smiles | C[C@@]1(CC2=C([C@H]([C@H]3[C@@H]1CC(C3)(C)C)O)[C@H](OC2=O)O)O |
| Xlogp | 0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H22O5 |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Quercus Infectoria (Plant) Rel Props:Source_db:cmaup_ingredients