abyssinone D
PubChem CID: 70678689
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| Compound Synonyms | abyssinone D, (2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one, CHEBI:65360, DTXSID701114536, Q27133802, (2E)-1-(2,4-Dihydroxyphenyl)-3-[4-hydroxy-3-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-one, 1039071-49-2 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHBJLRFVAGPAOY-WEVVVXLNSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.146 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.467 |
| Compound Name | abyssinone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.176930861538462 |
| Inchi | InChI=1S/C21H22O5/c1-13(2)4-6-15-10-14(11-20(26-3)21(15)25)5-9-18(23)17-8-7-16(22)12-19(17)24/h4-5,7-12,22,24-25H,6H2,1-3H3/b9-5+ |
| Smiles | CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)OC)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients