1,9-Dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
PubChem CID: 5317757
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL758198, LMPK12090044 |
|---|---|
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,9-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C21H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVKQULHHWVQXLE-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.842 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.426 |
| Compound Name | 1,9-Dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.611313725925926 |
| Inchi | InChI=1S/C21H18O6/c1-10(2)4-6-13-14(25-3)9-16-18(19(13)23)20-17(21(24)27-16)12-7-5-11(22)8-15(12)26-20/h4-5,7-9,22-23H,6H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1O)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients