3-[(2R)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5',6'-dihydroxy-3-oxospiro[furan-2,1'-indene]-2'-yl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione
PubChem CID: 154497201
Connections displayed (default: 10).
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| Topological Polar Surface Area | 200.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(2R)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5',6'-dihydroxy-3-oxospiro[furan-2,1'-indene]-2'-yl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C32H18O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNYDGJUOSXPBRL-OHQWYZDZSA-N |
| Fcsp3 | 0.03125 |
| Logs | -3.795 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.974 |
| Compound Name | 3-[(2R)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5',6'-dihydroxy-3-oxospiro[furan-2,1'-indene]-2'-yl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.810873527272729 |
| Inchi | InChI=1S/C32H18O12/c33-20-4-2-13(5-21(20)34)1-3-15-8-28(39)32(44-15)18-11-25(38)22(35)7-14(18)6-19(32)26-12-27-29(31(41)42-26)16-9-23(36)24(37)10-17(16)30(40)43-27/h1-12,33-38H/b3-1+/t32-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C2=CC(=O)[C@]3(O2)C(=CC4=CC(=C(C=C34)O)O)C5=CC6=C(C7=CC(=C(C=C7C(=O)O6)O)O)C(=O)O5)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bazzania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Commiphora Mukul (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Laciniatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients