8-Prenylmucronulatol
PubChem CID: 637051
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| Compound Synonyms | 8-prenylmucronulatol, (3R)-3-(3-hydroxy-2,4-dimethoxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol, CHEMBL501755 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-(3-hydroxy-2,4-dimethoxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C22H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WEMQLGFQFNBABO-HNNXBMFYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.572 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.45 |
| Compound Name | 8-Prenylmucronulatol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.17854788888889 |
| Inchi | InChI=1S/C22H26O5/c1-13(2)5-7-17-18(23)9-6-14-11-15(12-27-21(14)17)16-8-10-19(25-3)20(24)22(16)26-4/h5-6,8-10,15,23-24H,7,11-12H2,1-4H3/t15-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC[C@H](C2)C3=C(C(=C(C=C3)OC)O)OC)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smirnowia Iranica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all