4-[(3,4-Dimethoxyphenyl)methyl]-3-[[4-[4-[[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3-methoxyphenyl]methyl]oxolan-2-one
PubChem CID: 46173974
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| Compound Synonyms | CHEBI:81271, C17682, Q27155212 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C1CC1CCC(CC2CCC(CC3C(C)CCC3CC3CCCCC3)CC2)CC1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans, Neolignans |
| Deep Smiles | COcccccc6Occcccc6OC))))CCC=O)OCC5CcccOC))ccc6)OC)))O))))))))))))))))))))CCC=O)OCC5Ccccccc6)OC)))OC |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCC(CC3C(CC4CCCCC4)COC3O)CC2)CC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-[4-[[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3-methoxyphenyl]methyl]oxolan-2-one |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H46O12 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccccc2)C1Cc1ccc(Oc2ccc(CC3C(=O)OCC3Cc3ccccc3)cc2)cc1 |
| Inchi Key | UZWZHUIBKPSRGH-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | neoarctin a |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O, cO, cOC, cOc |
| Compound Name | 4-[(3,4-Dimethoxyphenyl)methyl]-3-[[4-[4-[[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3-methoxyphenyl]methyl]oxolan-2-one |
| Exact Mass | 742.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 742.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H46O12/c1-46-32-10-7-24(17-35(32)47-2)13-28-22-52-41(44)30(28)15-25-8-11-33(36(18-25)48-3)54-34-12-9-26(19-37(34)49-4)16-31-29(23-53-42(31)45)14-27-20-38(50-5)40(43)39(21-27)51-6/h7-12,17-21,28-31,43H,13-16,22-23H2,1-6H3 |
| Smiles | COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4=C(C=C(C=C4)CC5C(COC5=O)CC6=CC(=C(C(=C6)OC)O)OC)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17885842