Peperomin E
PubChem CID: 10476763
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Peperomin E, (4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one, (4S)-4-(bis(7-methoxy-1,3-benzodioxol-5-yl)methyl)-3-methylideneoxolan-2-one, CHEMBL521941, 220736-94-7 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HSEIBOLBSKVJFP-CQSZACIVSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.793 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.367 |
| Compound Name | Peperomin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.580442800000001 |
| Inchi | InChI=1S/C22H20O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,14,19H,1,8-10H2,2-3H3/t14-/m1/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)C([C@@H]3COC(=O)C3=C)C4=CC5=C(C(=C4)OC)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Litsea Monopetala (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all