Floranol
PubChem CID: 21599890
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| Compound Synonyms | Floranol, UNII-XFJ2AES36M, XFJ2AES36M, 502685-14-5, (2R,3R)-3,5,7-Trihydroxy-2-(2-hydroxyphenyl)-6-methoxy-8-(3-methylbut-2-enyl)-4H-1-benzopyran-4-one, 4H-1-benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(2-hydroxyphenyl)-6-methoxy-8-(3-methyl-2-butenyl)-, (2R,3R)-, (2R,3R)-3,5,7-trihydroxy-2-(2-hydroxyphenyl)-6-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, SCHEMBL4231030, Q27293816 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,5,7-trihydroxy-2-(2-hydroxyphenyl)-6-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XZNFAYXFFDZGJD-AZUAARDMSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.417 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.965 |
| Compound Name | Floranol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.645022857142858 |
| Inchi | InChI=1S/C21H22O7/c1-10(2)8-9-12-15(23)21(27-3)17(25)14-16(24)18(26)20(28-19(12)14)11-6-4-5-7-13(11)22/h4-8,18,20,22-23,25-26H,9H2,1-3H3/t18-,20+/m0/s1 |
| Smiles | CC(=CCC1=C(C(=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3O)O)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Protea Mellifera (Plant) Rel Props:Source_db:cmaup_ingredients