4,8-Dihydroxyeudesm-7(11)-en-12,8-olide
PubChem CID: 91895392
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| Compound Synonyms | 4,8-Dihydroxyeudesm-7(11)-en-12,8-olide, 1231208-53-9, (4aR,5R,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one, 4alpha,8beta-Dihydroxyeudesm-7(11)-en-12,8-olide, CHEMBL4175335, AKOS032961739, FS-10250, (4aR,5R,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f]benzofuran-2-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5R,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMMYFJSUBISYEJ-NGFQHRJXSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.592 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.038 |
| Compound Name | 4,8-Dihydroxyeudesm-7(11)-en-12,8-olide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3165894 |
| Inchi | InChI=1S/C15H22O4/c1-9-10-7-11-13(2,5-4-6-14(11,3)17)8-15(10,18)19-12(9)16/h11,17-18H,4-8H2,1-3H3/t11-,13-,14-,15+/m1/s1 |
| Smiles | CC1=C2C[C@@H]3[C@](CCC[C@@]3(C)O)(C[C@@]2(OC1=O)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients