Burseranin
PubChem CID: 11234404
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| Compound Synonyms | Burseranin, (5aR,8aS,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, (5aR,8aS,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-(2)benzofuro(6,5-f)(1,3)benzodioxol-8-one, CHEMBL3939719, 852920-06-0 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5aR,8aS,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CCJWJASNEQOVDI-UZCIPKQKSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.312 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.865 |
| Compound Name | Burseranin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.386624457142859 |
| Inchi | InChI=1S/C21H18O7/c1-23-19-13-4-11-7-24-21(22)18(11)17(12(13)6-16-20(19)28-9-27-16)10-2-3-14-15(5-10)26-8-25-14/h2-3,5-6,11,17-18H,4,7-9H2,1H3/t11-,17+,18+/m0/s1 |
| Smiles | COC1=C2C[C@H]3COC(=O)[C@H]3[C@@H](C2=CC4=C1OCO4)C5=CC6=C(C=C5)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients