Gramniphenol D
PubChem CID: 71578156
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| Compound Synonyms | Gramniphenol D, 1,4-dihydroxy-7-((2S)-2-hydroxy-3-methylbut-3-enoxy)-5-methoxyfluoren-9-one, 1,4-dihydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-5-methoxyfluoren-9-one, CHEMBL2333778, 1,4-dihydroxy-7-[(2S)-2-hydroxy-3-methyl-but-3-enoxy]-5-methoxy-fluoren-9-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1,4-dihydroxy-7-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-5-methoxyfluoren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEGBJQLDDFJQRR-CQSZACIVSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -5.375 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.736 |
| Compound Name | Gramniphenol D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.167551400000001 |
| Inchi | InChI=1S/C19H18O6/c1-9(2)14(22)8-25-10-6-11-16(15(7-10)24-3)17-12(20)4-5-13(21)18(17)19(11)23/h4-7,14,20-22H,1,8H2,2-3H3/t14-/m1/s1 |
| Smiles | CC(=C)[C@@H](COC1=CC2=C(C(=C1)OC)C3=C(C=CC(=C3C2=O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arundina Chinensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Arundina Graminifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Arundina Gramnifolia (Plant) Rel Props:Reference: