Aloe-emodin 8-O-beta-D-glucopyranoside
PubChem CID: 5317644
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| Compound Synonyms | 33037-46-6, Aloe-emodin-8-O-beta-D-glucopyranoside, Aloe Emodin 8-Glucoside, Aloe-eModin-8-O-, A-D-glucopyranoside, DTXSID101295176, Aloe-emodin 8-O-beta-D-glucopyranoside, 1-hydroxy-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione, Aloe-emodin -8-O-beta-D-glucoside, 1-hydroxy-3-(hydroxymethyl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione, 8-(?-D-Glucopyranosyloxy)-1-hydroxy-3-(hydroxymethyl)-9,10-anthracenedione, 8-Hydroxy-6-(hydroxymethyl)-1-anthraquinonyl Glucopyranoside, 1-Hydroxy-3-hydroxymethyl-8-?-D-glucosyloxyanthraquinone, Aloe Emodin 8-Mono-?-D-glucoside, Aloe Emodin 8-Monoglucoside, Aloe-emodin 8-O-?-D-Glucopyranoside, CHEMBL454428, HY-N2451R, DTXCID801725706, HY-N2451, IBA03746, Aloe-eModin-8-O--D-glucopyranoside, AKOS030573571, Aloe-emodin-8-O-??-D-glucopyranoside, AC-34424, DA-60938, MS-27707, CS-0022679, Aloe-emodin-8-O-, A-D-glucopyranoside (Standard) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6C=O)ccC6=O))cccc6O)))CO))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-hydroxy-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O10 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIZBWUUJNJEYCM-JNHRPPPUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.106 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.154 |
| Synonyms | aloe-emodin-8-glycoside, aloe-emodin-8-o-beta-d-glucopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | Aloe-emodin 8-O-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 432.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5558138129032266 |
| Inchi | InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/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(C2=O)C=C(C=C4O)CO |
| Nring | 4.0 |
| 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 Rheum Officinale (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Reference:The Ayurvedic Pharmacopoeia of India Part-1 Volume-9 - 5. Outgoing r'ship
FOUND_INto/from Siphonostegia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all