5,4'-Dihydroxy-7'-methoxy-8-methylflavan
PubChem CID: 44257197
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| Compound Synonyms | 5,4'-Dihydroxy-7'-methoxy-8-methylflavan, CHEMBL253562, LMPK12020271, (2S)-2-(4-hydroxyphenyl)-7-methoxy-8-methyl-3,4-dihydro-2H-chromen-5-ol, 84638-52-8 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(4-hydroxyphenyl)-7-methoxy-8-methyl-3,4-dihydro-2H-chromen-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C17H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FAZHAXUNXPANOK-HNNXBMFYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.329 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.411 |
| Compound Name | 5,4'-Dihydroxy-7'-methoxy-8-methylflavan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0732845428571425 |
| Inchi | InChI=1S/C17H18O4/c1-10-16(20-2)9-14(19)13-7-8-15(21-17(10)13)11-3-5-12(18)6-4-11/h3-6,9,15,18-19H,7-8H2,1-2H3/t15-/m0/s1 |
| Smiles | CC1=C(C=C(C2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all