Epoxideschisandrin C
PubChem CID: 44567512
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| Compound Synonyms | epoxideschisandrin C, Schisandrin C epoxide, (1R,20S,21R,22S)-9,12-dimethoxy-21,22-dimethyl-5,7,14,16,23-pentaoxahexacyclo(18.2.1.02,10.04,8.011,19.013,17)tricosa-2,4(8),9,11,13(17),18-hexaene, (1R,20S,21R,22S)-9,12-dimethoxy-21,22-dimethyl-5,7,14,16,23-pentaoxahexacyclo[18.2.1.02,10.04,8.011,19.013,17]tricosa-2,4(8),9,11,13(17),18-hexaene, CHEMBL464849 |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,20S,21R,22S)-9,12-dimethoxy-21,22-dimethyl-5,7,14,16,23-pentaoxahexacyclo[18.2.1.02,10.04,8.011,19.013,17]tricosa-2,4(8),9,11,13(17),18-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYJVZLGKOMMOJB-AKTMJFKJSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -6.624 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.86 |
| Compound Name | Epoxideschisandrin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.859455096551726 |
| Inchi | InChI=1S/C22H22O7/c1-9-10(2)18-12-6-14-20(28-8-26-14)22(24-4)16(12)15-11(17(9)29-18)5-13-19(21(15)23-3)27-7-25-13/h5-6,9-10,17-18H,7-8H2,1-4H3/t9-,10+,17+,18- |
| Smiles | C[C@@H]1[C@@H]([C@@H]2C3=CC4=C(C(=C3C5=C(C6=C(C=C5[C@H]1O2)OCO6)OC)OC)OCO4)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients