(3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
PubChem CID: 14541875
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL559875, SCHEMBL8479234 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C23H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BKBNELRCROXDSH-VHPWJVAPSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.624 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.285 |
| Compound Name | (3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.702060212903226 |
| Inchi | InChI=1S/C23H26O8/c1-12-15(10-29-23(12)24)20(13-6-16(25-2)21(28-5)17(7-13)26-3)14-8-18(27-4)22-19(9-14)30-11-31-22/h6-9,12,15,20H,10-11H2,1-5H3/t12-,15+,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H](COC1=O)[C@H](C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC |
| Nring | 4.0 |
| 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 Kigelia Africana (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Litsea Monopetala (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all