[(2R)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-2H-chromen-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID: 101634853
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCC2CC(CCC3CCC4CCCCC4C3C3CCCCC3)CCC2C1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10COcccccc6O))C=C[C@H]O6)COC=O)/C=C/cccOC))ccc6)OC)))O)))))))))))O))O))))))))))cccOC))ccc6)OC)))O)))))))OC)))O |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCC2CC(OCC3CCC4CCCCC4C3C3CCCCC3)CCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-2H-chromen-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H46O17 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1C=Cc2cc(OCC3CCc4ccccc4C3c3ccccc3)ccc2O1 |
| Inchi Key | VYFPCHKFXMRDME-JNCBYAFWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | hazaleanin b |
| Esol Class | Poorly soluble |
| Functional Groups | CO, c/C=C/C(=O)OC, cC(O)=C(C)O, cO, cOC |
| Compound Name | [(2R)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-2H-chromen-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Exact Mass | 834.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 834.273 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 834.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H46O17/c1-52-27-11-20(12-28(53-2)37(27)46)7-10-33(45)59-19-32-40(49)42(51)36-25(60-32)8-9-26(39(36)48)58-18-24-23(17-44)13-21-14-31(56-5)41(50)43(57-6)35(21)34(24)22-15-29(54-3)38(47)30(16-22)55-4/h7-12,14-16,23-24,32,34,44,46-51H,13,17-19H2,1-6H3/b10-7+/t23-,24-,32+,34+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2C(=C(C3=C(O2)C=CC(=C3O)OC[C@H]4[C@@H](CC5=CC(=C(C(=C5[C@@H]4C6=CC(=C(C(=C6)OC)O)OC)OC)O)OC)CO)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:ISBN:9788185042145