7,4'-Dihydroxy-8-methylflavan
PubChem CID: 442361
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| Compound Synonyms | 7,4'-Dihydroxy-8-methylflavan, 82925-55-1, 7,4/'-Dihydroxy-8-methylflavan, 75412-98-5, (2S)-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol, CHEBI:2245, C09650, 7,4'Dihydroxy8methylflavan, CHEMBL251978, DTXSID20331808, LMPK12020230, AKOS040761234, CS-0159163, Q27105591, (2S)-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-7-ol |
|---|---|
| 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 |
| Iupac Name | (2S)-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-HNNXBMFYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.386 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.078 |
| Compound Name | 7,4'-Dihydroxy-8-methylflavan |
| 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-/m0/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 Dracaena Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dracaena Draco (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polygala Arillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all