4H-1-Benzopyran-4-one, 2-(4-(3-beta-D-glucopyranosyl-2,4,6-trihydroxy-5-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)phenoxy)phenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-
PubChem CID: 6440594
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Occidentoside, 77782-91-3, (2S)-5,7-Dihydroxy-2-[4-[2,4,6-Trihydroxy-3-[(E)-3-(4-Hydroxyphenyl)Prop-2-Enoyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Phenoxy]Phenyl]Chroman-4-One, 4H-1-Benzopyran-4-one, 2-(4-(3-beta-D-glucopyranosyl-2,4,6-trihydroxy-5-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)phenoxy)phenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CC(CC2CCC(C3CC(C)C4CCCCC4C3)CC2)CC(C2CCCCC2)C1 |
| Np Classifier Class | Chalcones, Flavanones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cOcccccc6))[C@@H]CC=O)ccO6)cccc6O)))O)))))))))))))ccc6O))C=O)/C=C/cccccc6))O)))))))))O |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CC(OC2CCC(C3CC(O)C4CCCCC4O3)CC2)CC(C2CCCCO2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H32O15 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1cc(Oc2ccc(C3CC(=O)c4ccccc4O3)cc2)cc(C2CCCCO2)c1 |
| Inchi Key | QAYDNOZSJGIPSH-UJLWYIQBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | occidentoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, c/C=C/C(c)=O, cC(C)=O, cO, cOC, cOc |
| Compound Name | 4H-1-Benzopyran-4-one, 2-(4-(3-beta-D-glucopyranosyl-2,4,6-trihydroxy-5-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)phenoxy)phenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)- |
| Exact Mass | 704.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 704.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H32O15/c37-14-25-29(43)33(47)34(48)35(51-25)28-30(44)27(20(40)10-3-15-1-6-17(38)7-2-15)31(45)36(32(28)46)49-19-8-4-16(5-9-19)23-13-22(42)26-21(41)11-18(39)12-24(26)50-23/h1-12,23,25,29,33-35,37-39,41,43-48H,13-14H2/b10-3+/t23-,25+,29+,33-,34+,35-/m0/s1 |
| Smiles | C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4=C(C(=C(C(=C4O)C(=O)/C=C/C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:ISBN:9780896038776