3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(2R,3R)-6-[3-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]ethenyl]-5-hydroxyphenoxy]-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
PubChem CID: 145957872
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| Compound Synonyms | CHEMBL4160084 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(2R,3R)-6-[3-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]ethenyl]-5-hydroxyphenoxy]-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 11.9 |
| Molecular Formula | C48H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOWVGNWSFMEAGC-IJEMBAIZSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -2.048 |
| Rotatable Bond Count | 15.0 |
| Logd | 5.1 |
| Compound Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(2R,3R)-6-[3-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]ethenyl]-5-hydroxyphenoxy]-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 758.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 758.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 758.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -11.388545257142859 |
| Inchi | InChI=1S/C48H54O8/c1-29(2)9-7-11-31(5)13-17-35-19-21-41(46(53)45(35)52)48-47(54)40-22-20-38(28-43(40)56-48)55-39-25-34(24-37(49)27-39)16-15-33-23-36(44(51)42(50)26-33)18-14-32(6)12-8-10-30(3)4/h9-10,13-16,19-28,47-54H,7-8,11-12,17-18H2,1-6H3/b16-15+,31-13+,32-14+/t47-,48-/m1/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=C(C=C1)[C@@H]2[C@@H](C3=C(O2)C=C(C=C3)OC4=CC(=CC(=C4)O)/C=C/C5=CC(=C(C(=C5)O)O)C/C=C(\C)/CCC=C(C)C)O)O)O)/C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients