10-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
PubChem CID: 101721038
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| Compound Synonyms | CHEMBL4439167 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVSNESWHJAEVAI-UHFFFAOYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -2.876 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.653 |
| Compound Name | 10-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 532.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.444917461538463 |
| Inchi | InChI=1S/C30H28O9/c1-13-24(34)18(27(37)22(14(2)31)25(13)35)11-19-28-17(9-10-30(3,4)39-28)26(36)23-20(33)12-21(38-29(19)23)15-5-7-16(32)8-6-15/h5-10,21,32,34-37H,11-12H2,1-4H3 |
| Smiles | CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C3C(=C(C4=C2OC(CC4=O)C5=CC=C(C=C5)O)O)C=CC(O3)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients