Emodin-8-glucoside
PubChem CID: 99649
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| Compound Synonyms | Emodin-8-glucoside, 23313-21-5, Emodin 8-glucoside, Emodin glucoside B, Anthraglycoside B, emodin 8-O-glucoside, Emodin-8-beta-D-glucoside, Emodin-1 (8)-monoglucoside, 9,10-Anthracenedione, 1-(beta-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl-, Emodin-8-O-beta-D-glucopyranoside, UNII-YY0Q8Q1T3H, YY0Q8Q1T3H, NSC 257449, Emodin 8-beta-D-glucoside, CHEBI:4783, CHEMBL464360, 3,8-Dihydroxy-6-methyl-1-anthraquinonyl-beta-D-glucopyranoside, NSC-257449, 1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione, Glucopyranoside, 3,8-dihydroxy-6-methyl-1-anthraquinonyl-, beta-D-, 52731-38-1, MFCD01725365, UNII-G2P5Y13SEK, G2P5Y13SEK, Emodin-8-glucoside (Standard), SCHEMBL4740021, Glucopyranoside, 3,8-dihydroxy-6-methyl-1-anthraquinonyl, .beta.-D-, HY-N0311R, EMODIN 8-O-beta-D-GLUCOSIDE, HY-N0311, BDBM50366683, EMODIN 8-.BETA.-D-GLUCOSIDE, LMPK13040009, 8-O-beta-D-GLUCOPYRANOSYLEMODIN, EMODIN 8-beta-D-GLUCOPYRANOSIDE, 9,10-Anthracenedione, 1-(ss-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl-, AKOS037514631, EMODIN 8-O-B-D-GLUCOPYRANOSIDE, ME33279, 9,10-Anthracenedione, 1-(.beta.-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl-, EMODIN 8-O-.BETA.-D-GLUCOSIDE, EMODIN-8-O-.BETA.-D-GLUCOSIDE, Emodinglucoside B (Emodin-8-glucoside), AC-34124, AS-78826, 8-O-.BETA.-D-GLUCOPYRANOSYLEMODIN, EMODIN 8-.BETA.-D-GLUCOPYRANOSIDE, DB-345562, CS-0008809, Emodin 8-glucoside, >=95% (LC/MS-UV), EMODIN 8-O-.BETA.-D-GLUCOPYRANOSIDE, NS00094498, F17659, Q27106478, 1,6-Dihydroxy-3-methyl-8-(beta-d-glucopyranosyloxy)-9,10-anthraquinone, 1-beta-D-Glucopyranosyloxy-3-methyl-6-hydroxy-8-hydroxy-9,10-anthraquinone, 3,8-DIHYDROXY-6-METHYL-1-ANTHRAQUINONYL-.BETA.-D-GLUCOPYRANOSIDE, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,8-DIHYDROXY-6-METHYL-9,10-ANTHRACENEDIONE, 1,6-Dihydroxy-3-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)anthracene-9,10-dione, 1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione |
|---|---|
| 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]OcccO)ccc6C=O)ccC6=O))cccc6O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Anthracenes |
| Description | Glucocapangulin, also known as anthraglycoside b, is a member of the class of compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Thus, glucocapangulin is considered to be an aromatic polyketide lipid molecule. Glucocapangulin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Glucocapangulin can be found in capers, which makes glucocapangulin a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P03372, Q92731 |
| Iupac Name | 1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Class | Anthracenes |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT108, NPT248 |
| Xlogp | 0.9 |
| Superclass | Benzenoids |
| Subclass | Anthraquinones |
| 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 | HSWIRQIYASIOBE-JNHRPPPUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.303 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.765 |
| Synonyms | 4-Oxoheptyl glucosinolate, Glucocapangulin, Glucopangulin, 1-beta-D-Glucopyranosyloxy-3-methyl-6-hydroxy-8-hydroxy-9,10-anthraquinone, 1-b-D-Glucopyranosyloxy-3-methyl-6-hydroxy-8-hydroxy-9,10-anthraquinone, 1-Β-D-glucopyranosyloxy-3-methyl-6-hydroxy-8-hydroxy-9,10-anthraquinone, Anthraglycoside b, emodin 8-glucoside, emodin glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | Emodin-8-glucoside |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.1825138129032267 |
| Inchi | InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Hydroxyanthraquinones |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Seravschanicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Tasiromontanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Adansonia Grandidieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aizopsis Selskiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Albizia Myriophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Amphorogyne Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Anaphalis Lactea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Anchusa Azurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Aphyllocladus Denticulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Aster Sedifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Balanophora Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Bassia Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:fooddb_chem_all - 15. Outgoing r'ship
FOUND_INto/from Carduus Tenuiflorus (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Caulerpa Peltata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
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FOUND_INto/from Dalbergia Lanceolaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Degenia Velebitica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Delphinium Nuttallianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Delphinium Virgatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
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FOUND_INto/from Dipsacus Azureus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
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FOUND_INto/from Flacourtia Jangomas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
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FOUND_INto/from Justicia Secunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Lavandula Vera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
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FOUND_INto/from Lupinus Corymbosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
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FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Psychotria Stachyoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Quercus Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
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FOUND_INto/from Rosa Pomifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Rumex Plants (Plant) Rel Props:Source_db:cmaup_ingredients - 59. Outgoing r'ship
FOUND_INto/from Salvia Greggii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Senecio Behnii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Senecio Praecox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Senecio Subdentatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Reference:ISBN:9788171360536 - 64. Outgoing r'ship
FOUND_INto/from Tagetes Filifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
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