2-(4,5-Dihydroxy-2-methoxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
PubChem CID: 163049420
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4,5-dihydroxy-2-methoxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Is Pains | True |
| Molecular Formula | C26H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXDPXLHJXAXGIB-UHFFFAOYSA-N |
| Fcsp3 | 0.2692307692307692 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 2-(4,5-Dihydroxy-2-methoxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.168 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 450.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.02900727878788 |
| Inchi | InChI=1S/C26H26O7/c1-13(2)6-7-15-23(30)22-19(29)12-21-14(8-9-26(3,4)33-21)25(22)32-24(15)16-10-17(27)18(28)11-20(16)31-5/h6,8-12,27-29H,7H2,1-5H3 |
| Smiles | CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=CC(=C(C=C4OC)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients