Vimalin
PubChem CID: 14048616
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| Compound Synonyms | Vimalin, Vimalin, (-)-, Glucopyranoside, p-methoxycinnamyl, UNII-N08S5L5SV5, N08S5L5SV5, 143729-77-5, beta-D-Glucopyranoside, 3-(4-methoxyphenyl)-2-propenyl, 19764-36-4, beta-D-Glucopyranoside, 3-(4-methoxyphenyl)-2-propen-1-yl, beta-D-Glucopyranoside, (2E)-3-(4-methoxyphenyl)-2-propen-1-yl, .beta.-D-Glucopyranoside, 3-(4-methoxyphenyl)-2-propenyl, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol, 3-(4-Methoxyphenyl)-2-propenyl beta-D-glucopyranoside, .BETA.-D-GLUCOPYRANOSIDE, 3-(4-METHOXYPHENYL)-2-PROPEN-1-YL, .BETA.-D-GLUCOPYRANOSIDE, (2E)-3-(4-METHOXYPHENYL)-2-PROPEN-1-YL, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-((E)-3-(4-methoxyphenyl)prop-2-enoxy)oxane-3,4,5-triol, Q27284335 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCC2CCCCC2)CC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@H]O[C@@H]OC/C=C/cccccc6))OC))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCC(CCCOC2CCCCO2)CC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O7 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)COC1CCCCO1 |
| Inchi Key | XRQSXJGKRJVWSU-FAOXUISGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | vimalin |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C, cOC |
| Compound Name | Vimalin |
| Exact Mass | 326.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 326.34 |
| Gi Absorption | True |
| 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/C16H22O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h2-7,12-20H,8-9H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)/C=C/CO[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 | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Salix Babylonica (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Salix Caprea (Plant) Rel Props:Reference:ISBN:9780387706375; Standardization of Single Drugs of Unani Medicine Part - III - 3. Outgoing r'ship
FOUND_INto/from Salix Tetrasperma (Plant) Rel Props:Reference:ISBN:9780387706375