(2r)-4',7-Dihydroxy-8-methylflavane
PubChem CID: 46883348
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| Compound Synonyms | CHEMBL1077942, (2r)-4',7-dihydroxy-8-methylflavane |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R)-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C16H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDHZZZRERDPSTA-OAHLLOKOSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.192 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.315 |
| Compound Name | (2r)-4',7-Dihydroxy-8-methylflavane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.016534621052632 |
| Inchi | InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m1/s1 |
| Smiles | CC1=C(C=CC2=C1O[C@H](CC2)C3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dichroa Febrifuga (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Febrifuga (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Soymida Febrifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all