4-hydroxy-3,10,11-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one
PubChem CID: 57397368
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| Compound Synonyms | CHEMBL1910870 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3,10,11-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C19H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NPLRFSWZYOARFO-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.998 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.992 |
| Compound Name | 4-hydroxy-3,10,11-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4778836615384625 |
| Inchi | InChI=1S/C19H18O7/c1-22-12-6-4-9-11(14(12)20)8-25-19-15(21)10-5-7-13(23-2)18(24-3)17(10)26-16(9)19/h4-7,16,19-20H,8H2,1-3H3 |
| Smiles | COC1=C(C2=C(C=C1)C3C(C(=O)C4=C(O3)C(=C(C=C4)OC)OC)OC2)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all