Capillartemisin A
PubChem CID: 6439717
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| Compound Synonyms | Capillartemisin A, 85819-52-9, (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid, 2-Propenoic acid, 3-(4-hydroxy-3-(4-hydroxy-3-methyl-2-butenyl)-5-(3-methyl-2-butenyl)phenyl)-, (E,E)-, (E)-3-(4-hydroxy-3-((E)-4-hydroxy-3-methylbut-2-enyl)-5-(3-methylbut-2-enyl)phenyl)prop-2-enoic acid, CHEMBL4855416, SCHEMBL23742688, CHEBI:81341, DTXSID101316451, C17789, Q27155278 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C19H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HEFPIIHDRLNTDN-JBFPSKHUSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.164 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.775 |
| Compound Name | Capillartemisin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.128304878260869 |
| Inchi | InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5+ |
| Smiles | CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)O)C/C=C(\C)/CO)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients