[5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone
PubChem CID: 5319199
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(C1CCCCC1)C1CCC(C2CCC(CC3CCCCC3)CC2)C1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | OCCCOCC5C=O)cccOC))ccc6)OC)))O)))))))))cccOC))ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1COC(C2CCC(OC3CCCCO3)CC2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O14 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C1COC(c2ccc(OC3CCCCO3)cc2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGPZPQVOOMBQIF-RANQGIQDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5357142857142857 |
| Logs | -3.267 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.551 |
| Synonyms | magnolenin c |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cC(C)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | [5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.211 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 596.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.8163369714285724 |
| Inchi | InChI=1S/C28H36O14/c1-36-16-5-12(6-17(37-2)22(16)32)21(31)15-11-40-26(14(15)9-29)13-7-18(38-3)27(19(8-13)39-4)42-28-25(35)24(34)23(33)20(10-30)41-28/h5-8,14-15,20,23-26,28-30,32-35H,9-11H2,1-4H3/t14?,15?,20-,23-,24+,25-,26?,28+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C(C(CO3)C(=O)C4=CC(=C(C(=C4)OC)O)OC)CO |
| Nring | 4.0 |
| 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 Magnolia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12580104