Sagecoumarin
PubChem CID: 15491283
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| Compound Synonyms | Sagecoumarin, CHEBI:187680, 2-[(E)-3-[4-(6,7-dihydroxy-2-oxochromen-3-yl)oxy-3-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Description | Constituent of Salvia officinalis (sage). Sagecoumarin is found in herbs and spices and common sage. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-3-[4-(6,7-dihydroxy-2-oxochromen-3-yl)oxy-3-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C27H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGLLLJUSIHHQKZ-ZZXKWVIFSA-N |
| Fcsp3 | 0.074074074074074 |
| Logs | -5.087 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.037 |
| Compound Name | Sagecoumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 536.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4131948974359 |
| Inchi | InChI=1S/C27H20O12/c28-16-4-1-14(8-17(16)29)9-23(26(34)35)38-25(33)6-3-13-2-5-21(20(32)7-13)37-24-11-15-10-18(30)19(31)12-22(15)39-27(24)36/h1-8,10-12,23,28-32H,9H2,(H,34,35)/b6-3+ |
| Smiles | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)OC3=CC4=CC(=C(C=C4OC3=O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all