Amritoside
PubChem CID: 73981613
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Amritoside, CHEBI:180762, 6,7,14-trihydroxy-13-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 292.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(CC3CCCC(CCC4CCCCC4)C3)CC3C(C)CC4CCCC1C4C23 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | OCCOCOCCOCOcccc=O)occc6cc%10O))oc=O)c6ccc%10O))O))))))))))))))))CCC6O))O))O)))))))CCC6O))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Tannins |
| Description | Isolated from guava (Psidium guajava). Ellagic acid 2-(6-glucosylglucoside) is found in fruits and guava. |
| Scaffold Graph Node Level | OC1OC2CC(OC3CCCC(COC4CCCCO4)O3)CC3C(O)OC4CCCC1C4C23 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7,14-trihydroxy-13-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
| Class | Tannins |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O18 |
| Scaffold Graph Node Bond Level | O=c1oc2cc(OC3CCCC(COC4CCCCO4)O3)cc3c(=O)oc4cccc1c4c23 |
| Inchi Key | FHIYBTOOLROABN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | Amritoside, Ellagic acid 2-(6-glucosylglucoside), Ellagic acid 2-[glucosyl-(1->6)-glucoside], Ellagic acid 2-O-[b-D-Glucopyranosyl-(1->6)-b-D-glucopyranoside], 4-gentiotrioside (amritoside) |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)OC, c=O, cO, cOC(C)OC, coc |
| Compound Name | Amritoside |
| Kingdom | Organic compounds |
| Exact Mass | 626.112 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.112 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 626.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H26O18/c27-3-9-14(30)17(33)19(35)25(41-9)39-4-10-15(31)18(34)20(36)26(42-10)40-8-2-6-12-11-5(23(37)44-22(12)16(8)32)1-7(28)13(29)21(11)43-24(6)38/h1-2,9-10,14-15,17-20,25-36H,3-4H2 |
| Smiles | C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Hydrolyzable tannins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all