4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]benzene-1,3-diol
PubChem CID: 156012075
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| Compound Synonyms | CHEMBL4636630, BDBM50539733 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 5.7 |
| Molecular Formula | C27H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFGMHEOLHSWCTF-SBUREZEXSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -4.13 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.126 |
| Compound Name | 4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9966815090909105 |
| Inchi | InChI=1S/C27H34O6/c1-15(2)7-8-19-24(31-5)13-25-21(27(19)32-6)11-17(14-33-25)18-9-10-22(28)20(26(18)30)12-23(29)16(3)4/h7,9-10,13,17,23,28-30H,3,8,11-12,14H2,1-2,4-6H3/t17-,23-/m0/s1 |
| Smiles | CC(=CCC1=C(C=C2C(=C1OC)C[C@@H](CO2)C3=C(C(=C(C=C3)O)C[C@@H](C(=C)C)O)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients