Millettocalyxin B
PubChem CID: 11143397
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Millettocalyxin B, 2-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)chromen-4-one, LMPK12110064, 422308-56-3 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C22H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGQVUQLRURNBCN-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -6.43 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.486 |
| Compound Name | Millettocalyxin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.590812342857144 |
| Inchi | InChI=1S/C22H20O6/c1-13(2)6-7-25-22-9-15-16(23)10-18(28-19(15)11-20(22)24-3)14-4-5-17-21(8-14)27-12-26-17/h4-6,8-11H,7,12H2,1-3H3 |
| Smiles | CC(=CCOC1=C(C=C2C(=C1)C(=O)C=C(O2)C3=CC4=C(C=C3)OCO4)OC)C |
| 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