5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[(2E,8E)-10-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-3,8-dimethyldeca-2,8-dienyl]benzene-1,3-diol
PubChem CID: 102470350
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCC1CCC(CCC2CCCCC2)CC1)CCCCC1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | C/C=CCccO)cccc6O)))/C=C/cccccc6O)))O)))))))))))))/CCCC/C=C/CccO)cccc6O)))/C=C/cccccc6O)))O)))))))))))))/C |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C(CCCCCC1CCC(CCC2CCCCC2)CC1)CCCCC1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[(2E,8E)-10-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-3,8-dimethyldeca-2,8-dienyl]benzene-1,3-diol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 10.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H42O8 |
| Scaffold Graph Node Bond Level | C(=CCc1ccc(C=Cc2ccccc2)cc1)CCCCC=CCc1ccc(C=Cc2ccccc2)cc1 |
| Inchi Key | QXZYEWXVQKXLIF-XNGBTHPKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | excelsaoctaphenol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, c/C=C/c, cO |
| Compound Name | 5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[(2E,8E)-10-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-3,8-dimethyldeca-2,8-dienyl]benzene-1,3-diol |
| Exact Mass | 650.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 650.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H42O8/c1-25(7-17-33-37(45)19-27(20-38(33)46)9-11-29-13-15-31(41)23-35(29)43)5-3-4-6-26(2)8-18-34-39(47)21-28(22-40(34)48)10-12-30-14-16-32(42)24-36(30)44/h7-16,19-24,41-48H,3-6,17-18H2,1-2H3/b11-9+,12-10+,25-7+,26-8+ |
| Smiles | C/C(=C\CC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)/CCCC/C(=C/CC3=C(C=C(C=C3O)/C=C/C4=C(C=C(C=C4)O)O)O)/C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | False |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Milicia Excelsa (Plant) Rel Props:Reference:ISBN:9788185042145