(4-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
PubChem CID: 51039168
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(C1CCCCC1)C1CC(C2CCCCC2)CC(C2CCCCC2)C1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cC=O)cccccc6))O))))))ccc6O))[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1CC(C2CCCCO2)CC(C2CCCCO2)C1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H30O15 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)c1cc(C2CCCCO2)cc(C2CCCCO2)c1 |
| Inchi Key | LKTVJEURNIMBMX-QUVGRWIJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2,4,4',6-tetrahydroxybenzophenone |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, cC(c)=O, cO |
| Compound Name | (4-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone |
| Exact Mass | 570.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 570.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C25H30O15/c26-5-9-15(30)20(35)22(37)24(39-9)12-17(32)11(14(29)7-1-3-8(28)4-2-7)18(33)13(19(12)34)25-23(38)21(36)16(31)10(6-27)40-25/h1-4,9-10,15-16,20-28,30-38H,5-6H2/t9-,10-,15-,16-,20+,21+,22-,23-,24+,25+/m1/s1 |
| Smiles | C1=CC(=CC=C1C(=O)C2=C(C(=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279