5,7,10-Trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
PubChem CID: 86276121
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| Compound Synonyms | 5,7,10-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7,10-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C23H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHYADOQANYCBIQ-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -2.532 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.529 |
| Compound Name | 5,7,10-Trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.189863979310346 |
| Inchi | InChI=1S/C23H22O6/c1-11(2)5-6-13-20-12(9-10-23(3,4)29-20)18(26)17-19(27)16-14(24)7-8-15(25)22(16)28-21(13)17/h5,7-10,24-26H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC4=C(C=CC(=C4C3=O)O)O)O)C=CC(O2)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients