9,10-Anthracenedione, 1-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-
PubChem CID: 44463239
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 54944-38-6, Chrysophanol-1-O-beta-gentiobioside, Chrysophanol-1-O-, A-gentiobioside, 9,10-Anthracenedione, 1-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-, 8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione, DTXSID001121875, HY-N7598, AKOS040758189, DA-72204, CHRYSOPHANOL-1-O-??-GENTIOBIOSIDE, CHRYSOPHANOL-1-O-, cent-GENTIOBIOSIDE, CS-0134739, D85143, 1-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-9,10-anthracenedione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2C(CC3CCCC(CCC4CCCCC4)C3)CCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]OcccC)ccc6C=O)ccC6=O))cccc6O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2C(OC3CCCC(COC4CCCCO4)O3)CCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O14 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2c(OC3CCCC(COC4CCCCO4)O3)cccc21 |
| Inchi Key | FKODDFZWQVWOAW-ONMHTNRHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | chrysophanol-1-beta-gentiobioside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | 9,10-Anthracenedione, 1-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl- |
| Exact Mass | 578.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 578.5 |
| 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/C27H30O14/c1-9-5-11-17(21(33)16-10(18(11)30)3-2-4-12(16)29)13(6-9)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=CC=C5O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279