Poncimarin
PubChem CID: 53909371
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| Compound Synonyms | Poncimarin, 55916-48-8, XP163688, 7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-[(3,3-dimethyloxiran-2-yl)methyl]chromen-2-one |
|---|---|
| Topological Polar Surface Area | 60.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-[(3,3-dimethyloxiran-2-yl)methyl]chromen-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C19H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICRMRGFEHCUSRS-UHFFFAOYSA-N |
| Fcsp3 | 0.5263157894736842 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Poncimarin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5407893333333336 |
| Inchi | InChI=1S/C19H22O5/c1-18(2)14(23-18)9-12-13(21-10-15-19(3,4)24-15)7-5-11-6-8-16(20)22-17(11)12/h5-8,14-15H,9-10H2,1-4H3 |
| Smiles | CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OCC4C(O4)(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients