Isopatriscabrol
PubChem CID: 11019883
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isopatriscabrol, (4S,4aS,6S,7S,7aR)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one, (4S,4aS,6S,7S,7aR)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta(c)pyran-3-one, CHEMBL2152451 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4S,4aS,6S,7S,7aR)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C10H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPOWAISXPHIEJS-QOSZEMKLSA-N |
| Fcsp3 | 0.9 |
| Logs | -0.83 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.579 |
| Compound Name | Isopatriscabrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 200.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0751507999999999 |
| Inchi | InChI=1S/C10H16O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-8,11,13H,3-4H2,1-2H3/t5-,6+,7-,8-,10-/m0/s1 |
| Smiles | C[C@H]1[C@H]2C[C@@H]([C@@]([C@H]2COC1=O)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Patrinia Scabra (Plant) Rel Props:Source_db:npass_chem_all