Millettocalyxin A
PubChem CID: 44257581
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| Compound Synonyms | Millettocalyxin A, 7-methoxy-2-(4-methoxy-1,3-benzodioxol-5-yl)chromen-4-one, CHEBI:196322, LMPK12110056, 422308-55-2 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-2-(4-methoxy-1,3-benzodioxol-5-yl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTLDVCUMPOWRCG-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -5.241 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.044 |
| Compound Name | Millettocalyxin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5129181333333337 |
| Inchi | InChI=1S/C18H14O6/c1-20-10-3-4-11-13(19)8-16(24-15(11)7-10)12-5-6-14-18(17(12)21-2)23-9-22-14/h3-8H,9H2,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=C(C4=C(C=C3)OCO4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients