Scabrol A
PubChem CID: 71458435
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Scabrol A, (4R,4aS,7R,7aR)-7-hydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta(c)pyran-3-one, (4R,4aS,7R,7aR)-7-hydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one, CHEMBL2152448 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 238.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4R,4aS,7R,7aR)-7-hydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C10H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCIYXMDQXNFJBA-BDNRQGISSA-N |
| Fcsp3 | 0.9 |
| Logs | -1.645 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.087 |
| Compound Name | Scabrol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5870569999999997 |
| Inchi | InChI=1S/C10H16O3/c1-6-7-3-4-10(2,12)8(7)5-13-9(6)11/h6-8,12H,3-5H2,1-2H3/t6-,7-,8+,10-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC[C@@]([C@H]2COC1=O)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all