Neoarctin B
PubChem CID: 3083466
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| Compound Synonyms | Neoarctin B, (-)-Neoarctin B, 155969-67-8, UNII-224E4X4191, 224E4X4191, (3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]oxolan-2-one, DTXSID30166002, 2(3H)-Furanone, 4,4'-((2,2'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(methylene))bis(dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-, (3R,3'R,4R,4'R)-rel-(-)-, 2(3H)-Furanone, 4,4'-((2,2'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(methylene))bis(dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-, (3alpha,4beta(3'R*,4'R*))-(-)-, 2(3H)-FURANONE, 4,4'-((2,2'-DIMETHOXY(1,1'-BIPHENYL)-4,4'-DIYL)BIS(METHYLENE))BIS(DIHYDRO-3-((4-HYDROXY-3,5-DIMETHOXYPHENYL)METHYL)-, (3.ALPHA.,4.BETA.(3'R*,4'R*))-(-)-, (3R,4R)-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-4-((4-(4-(((3R,4R)-4-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-5-oxooxolan-3-yl)methyl)-2-methoxyphenyl)-3-methoxyphenyl)methyl)oxolan-2-one, DTXCID7088493, FS-8338 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCC(C3CCC(CC4CCC(C)C4CC4CCCCC4)CC3)CC2)C1CC1CCCCC1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | COcccccc6cccccc6OC))))C[C@H]COC=O)[C@@H]5CcccOC))ccc6)OC)))O)))))))))))))))))))C[C@H]COC=O)[C@@H]5CcccOC))ccc6)OC)))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Furanoid lignans |
| Description | Neoarctin b is a member of the class of compounds known as dibenzylbutyrolactone lignans. Dibenzylbutyrolactone lignans are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Neoarctin b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Neoarctin b can be found in burdock, which makes neoarctin b a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1OCC(CC2CCC(C3CCC(CC4COC(O)C4CC4CCCCC4)CC3)CC2)C1CC1CCCCC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H46O12 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccc(-c3ccc(CC4COC(=O)C4Cc4ccccc4)cc3)cc2)C1Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYEFCPJCPSRVMT-DSOCELCXSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.262 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.087 |
| Synonyms | neoarctin b |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O, cO, cOC |
| Compound Name | Neoarctin B |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -8.118760488888888 |
| Inchi | InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3/t27-,28-,31+,32+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)C4=C(C=C(C=C4)C[C@H]5COC(=O)[C@@H]5CC6=CC(=C(C(=C6)OC)O)OC)OC)OC |
| Nring | 6.0 |
| 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:Source_db:cmaup_ingredients;fooddb_chem_all