Phelligridin D
PubChem CID: 10339712
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| Compound Synonyms | phelligridin D, 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione, 3-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-8,9-dihydroxypyrano(4,3-c)isochromene-1,6-dione, CHEMBL218423, SCHEMBL17394787, CHEBI:226548, BDBM50498536, 1H,6H-pyrano(4,3-c)(2)benzopyran-1,6-dione, 3-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-8,9-dihydroxy-, 3-((E)-2-(3,4-dihydroxyphenyl)vinyl)-8,9-dihydroxy-1H,6H-pyrano(4,3-c)isochromene-1,6-dione |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., B4URF0 |
| Iupac Name | 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H12O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKEIHFGUYDHUBS-HNQUOIGGSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.77 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.069 |
| Compound Name | Phelligridin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 380.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.224481028571429 |
| Inchi | InChI=1S/C20H12O8/c21-13-4-2-9(5-14(13)22)1-3-10-6-17-18(20(26)27-10)11-7-15(23)16(24)8-12(11)19(25)28-17/h1-8,21-24H/b3-1+ |
| Smiles | C1=CC(=C(C=C1/C=C/C2=CC3=C(C4=CC(=C(C=C4C(=O)O3)O)O)C(=O)O2)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bazzania Japonica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Commiphora Mukul (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Solanum Laciniatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all