Zedoarolide A
PubChem CID: 15489108
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| Compound Synonyms | ZEDOAROLIDE A, (1S,3R,4S,5R,11R,12S)-4,5,12-trihydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo(9.3.0.01,3.05,9)tetradec-8-en-7-one, (1S,3R,4S,5R,11R,12S)-4,5,12-trihydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradec-8-en-7-one, CHEMBL2386519, 213833-35-3 |
|---|---|
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,4S,5R,11R,12S)-4,5,12-trihydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradec-8-en-7-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C15H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYIUFPCMCZWNKH-OJVJDFQCSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.496 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.902 |
| Compound Name | Zedoarolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 296.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9841777999999995 |
| Inchi | InChI=1S/C15H20O6/c1-7-8-6-9-12(2,18)4-5-14(9)13(3,21-14)11(17)15(8,19)20-10(7)16/h9,11,17-19H,4-6H2,1-3H3/t9-,11+,12+,13-,14+,15-/m1/s1 |
| Smiles | CC1=C2C[C@@H]3[C@@](CC[C@@]34[C@](O4)([C@@H]([C@@]2(OC1=O)O)O)C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients