Petasiformin A
PubChem CID: 11415719
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| Compound Synonyms | Petasiformin A, (E)-3-[3-(3-methylbut-2-enyl)-4-sulfooxyphenyl]prop-2-enoic acid, (E)-3-(3-(3-methylbut-2-enyl)-4-sulfooxyphenyl)prop-2-enoic acid, CHEBI:66738, Q27135361, 815584-79-3 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[3-(3-methylbut-2-enyl)-4-sulfooxyphenyl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C14H16O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVUZOEYGJPUQDM-VMPITWQZSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.168 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.658 |
| Compound Name | Petasiformin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.067 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.067 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.193955971428572 |
| Inchi | InChI=1S/C14H16O6S/c1-10(2)3-6-12-9-11(5-8-14(15)16)4-7-13(12)20-21(17,18)19/h3-5,7-9H,6H2,1-2H3,(H,15,16)(H,17,18,19)/b8-5+ |
| Smiles | CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)O)OS(=O)(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Formosanus (Plant) Rel Props:Source_db:cmaup_ingredients