3-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-5-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol
PubChem CID: 145955371
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| Compound Synonyms | CHEMBL4170303 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-5-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C29H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYHNYBOVGSSVMH-FPZVNABHSA-N |
| Fcsp3 | 0.3793103448275862 |
| Logs | -3.267 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.434 |
| Compound Name | 3-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-5-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.325639685714286 |
| Inchi | InChI=1S/C29H38O6/c1-18(2)6-12-23-24(30)15-21(16-25(23)31)10-9-20-14-22(28(34)26(32)17-20)11-7-19(3)8-13-27(33)29(4,5)35/h6-7,9-10,14-17,27,30-35H,8,11-13H2,1-5H3/b10-9+,19-7+ |
| Smiles | CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC(=C(C(=C2)O)O)C/C=C(\C)/CCC(C(C)(C)O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients