Gomisin E
PubChem CID: 5317800
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Gomisin E, HY-N7310, CS-0113238, C17817 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (11R,12R,15R,24S,25S)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C28H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLGBLGQFPHASJN-RKZUNUFISA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -5.523 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.887 |
| Compound Name | Gomisin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.052240200000002 |
| Inchi | InChI=1S/C28H34O9/c1-13-8-16-9-19-24(36-12-35-19)26-20(16)21-17(10-18(31-5)23(32-6)25(21)33-7)22(15(13)3)37-27(29)28(4,30)14(2)11-34-26/h9-10,13-15,22,30H,8,11-12H2,1-7H3/t13-,14+,15-,22+,28+/m0/s1 |
| Smiles | C[C@H]1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5[C@@H]([C@H]1C)OC(=O)[C@]([C@@H](CO4)C)(C)O)OC)OC)OC)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all