Ellagic Acid 4-O-Xylopyranoside
PubChem CID: 5487461
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| Compound Synonyms | Ellagic acid 4-O-xylopyranoside, 139163-18-1, EABXP, Ellagic acid-4-O-beta-D-xylopyranoside, 6,7,14-trihydroxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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, DTXSID30160949, Ellagic acid 4-O-, A-D-xylopyranoside, Ellagic acid 4-O-beta-D-xylopyranoside, (1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,3,8-trihydroxy-7-(beta-D-xylopyranosyloxy)-, 6,7,14-trihydroxy-13-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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, ellagic acid pentoside, CHEMBL1939391, DTXCID2083440, CHEBI:167700, HY-N10741, DA-63156, FS-10575, CS-0634321, G88929, trihydroxy-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]dione, 7,13,14-trihydroxy-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0?,(1)?.0(1)(1),(1)?]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(CC3CCCCC3)CC3C(C)CC4CCCC1C4C23 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O[C@@H]CO[C@H][C@@H][C@H]6O))O))Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OC2CC(OC3CCCCO3)CC3C(O)OC4CCCC1C4C23 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 6,7,14-trihydroxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H14O12 |
| Scaffold Graph Node Bond Level | O=c1oc2cc(OC3CCCCO3)cc3c(=O)oc4cccc1c4c23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNURQRIPZJJYQO-PJIMMEPBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2631578947368421 |
| Logs | -5.369 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.382 |
| Synonyms | ellagic acid-4-o-beta-d-xylopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Ellagic Acid 4-O-Xylopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.049 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.049 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 434.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.7969512838709685 |
| Inchi | InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14-,19+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/2099598 - 2. Outgoing r'ship
FOUND_INto/from Cunonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all