7-Prenyloxyaromadendrin
PubChem CID: 23900109
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| Compound Synonyms | 7-Prenyloxyaromadendrin, 78876-50-3, (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one, MEGxp0_001833, HY-N7611, AKOS040762734, DA-60585, MS-25578, CS-0134788, G18085, NCGC00385547-01!(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CITFYDYEWQIEPX-VQTJNVASSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.993 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.17 |
| Compound Name | 7-Prenyloxyaromadendrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.098957261538462 |
| Inchi | InChI=1S/C20H20O6/c1-11(2)7-8-25-14-9-15(22)17-16(10-14)26-20(19(24)18(17)23)12-3-5-13(21)6-4-12/h3-7,9-10,19-22,24H,8H2,1-2H3/t19-,20+/m0/s1 |
| Smiles | CC(=CCOC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients