Burseran
PubChem CID: 11101102
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| Compound Synonyms | BURSERAN, (+)-Burseran, 23284-23-3, C10547, 5-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole, CHEBI:3222, CHEMBL3582087, Q27105996, 5-{[(3S,4S)-4-(3,4,5-trimethoxybenzyl)tetrahydrofuran-3-yl]methyl}-1,3-benzodioxole, 5-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-3-yl]methyl]-1,3-benzodioxole |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VJMJISPSGHVBBU-IAGOWNOFSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.192 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.568 |
| Compound Name | Burseran |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.617395657142858 |
| Inchi | InChI=1S/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3/t16-,17-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C[C@@H]2COC[C@H]2CC3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Hancei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all