(3S)-7-[(E)-2-[3-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-4,5-dihydroxyphenyl]ethenyl]-2,2-dimethyl-3,4-dihydrochromene-3,5-diol
PubChem CID: 145957124
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| Compound Synonyms | CHEMBL4159671 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-7-[(E)-2-[3-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-4,5-dihydroxyphenyl]ethenyl]-2,2-dimethyl-3,4-dihydrochromene-3,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C29H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZSHINGQPPSWDW-JADAMXTKSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -2.837 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.134 |
| Compound Name | (3S)-7-[(E)-2-[3-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-4,5-dihydroxyphenyl]ethenyl]-2,2-dimethyl-3,4-dihydrochromene-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.566985866666667 |
| Inchi | InChI=1S/C29H38O7/c1-17(7-11-25(32)28(2,3)35)6-10-20-12-18(14-23(31)27(20)34)8-9-19-13-22(30)21-16-26(33)29(4,5)36-24(21)15-19/h6,8-9,12-15,25-26,30-35H,7,10-11,16H2,1-5H3/b9-8+,17-6+/t25?,26-/m0/s1 |
| Smiles | C/C(=C\CC1=C(C(=CC(=C1)/C=C/C2=CC(=C3C[C@@H](C(OC3=C2)(C)C)O)O)O)O)/CCC(C(C)(C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients