5-Hydroxy-2-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
PubChem CID: 5467252
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| Compound Synonyms | NSC649221, Morusin 4-glucoside, Morusin''-glucoside, NSC-649221, 3-Hydroxy-4-(5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-4-oxo-4H,8H-pyrano[2,3-f]chromen-2-yl)phenyl hexopyranoside, 5-hydroxy-2-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C31H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBQMVEGOZWEEFH-UHFFFAOYSA-N |
| Fcsp3 | 0.3870967741935484 |
| Logs | -3.872 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.481 |
| Compound Name | 5-Hydroxy-2-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.524137161904765 |
| Inchi | InChI=1S/C31H34O11/c1-14(2)5-7-18-24(35)23-20(34)12-21-17(9-10-31(3,4)42-21)29(23)41-28(18)16-8-6-15(11-19(16)33)39-30-27(38)26(37)25(36)22(13-32)40-30/h5-6,8-12,22,25-27,30,32-34,36-38H,7,13H2,1-4H3 |
| Smiles | CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients