Linusitamarin
PubChem CID: 6444291
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| Compound Synonyms | Linusitamarin, 152574-10-2, methyl (E)-3-[3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate, 2-Propenoic acid, 3-(3-(beta-D-glucopyranosyloxy)-5-methoxyphenyl)-, methyl ester, (E)-, Methyl (2Z)-3-(3-methoxy-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)phenyl)prop-2-enoic acid, Methyl (2Z)-3-(3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid, methyl (E)-3-(3-methoxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoate, CHEBI:172601, AKOS040752590, methyl (E)-3-(3-methoxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)acrylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@H]O[C@@H]Occc/C=C/C=O)OC)))))ccc6)OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (E)-3-[3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O9 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Inchi Key | USFDIQKRDRIDPN-CTYIEIGBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | linusitamarin |
| Esol Class | Very soluble |
| Functional Groups | CO, c/C=C/C(=O)OC, cOC, cO[C@@H](C)OC |
| Compound Name | Linusitamarin |
| Exact Mass | 370.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 370.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H22O9/c1-23-10-5-9(3-4-13(19)24-2)6-11(7-10)25-17-16(22)15(21)14(20)12(8-18)26-17/h3-7,12,14-18,20-22H,8H2,1-2H3/b4-3+/t12-,14-,15+,16-,17-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1)/C=C/C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8289068