Aloe-emodin dianthrone diglucoside
PubChem CID: 127355
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| Compound Synonyms | EDADG, Emodin dianthrone diglucoside I, 99520-79-3, Aloe-emodin dianthrone diglucoside, 1-hydroxy-10-[4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one, (9,9'-Bianthracene)-10,10'(9H,9'H)-dione, 5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-, 5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-(9,9'-bianthracene)-10,10'(9H,9'H)-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 314.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C2C3CCCCC3C(C)C3C(CC4CCCCC4)CCCC32)C2CCCC(CC3CCCCC3)C12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6C=O)ccC6CcccCO))ccc6C=O)cc%10cccc6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))O))))))))cccc6O)))CO))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1C2CCCCC2C(C2C3CCCCC3C(O)C3C(OC4CCCCO4)CCCC32)C2CCCC(OC3CCCCO3)C12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-hydroxy-10-[4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H42O18 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(C2c3ccccc3C(=O)c3c(OC4CCCCO4)cccc32)c2cccc(OC3CCCCO3)c21 |
| Inchi Key | SRMDEPOHSPJLPJ-ZVZSMHEHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | aloe-emodin dianthrone diglucoside, aloe-emodin dianthrone-diglycoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | Aloe-emodin dianthrone diglucoside |
| Exact Mass | 834.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 834.237 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 834.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H42O18/c43-11-15-7-19-27(17-3-1-5-23(31(17)35(51)29(19)21(47)9-15)57-41-39(55)37(53)33(49)25(13-45)59-41)28-18-4-2-6-24(58-42-40(56)38(54)34(50)26(14-46)60-42)32(18)36(52)30-20(28)8-16(12-44)10-22(30)48/h1-10,25-28,33-34,37-50,53-56H,11-14H2/t25-,26-,27?,28?,33-,34-,37+,38+,39-,40-,41-,42-/m1/s1 |
| Smiles | C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)CO)C=C(C=C4O)CO |
| 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 Alexandrina (Plant) Rel Props:Reference:ISBN:9788171360536; The Ayurvedic Pharmacopoeia of India Part-1 Volume-9