(2Z)-2-[(4S,6R)-4-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile
PubChem CID: 6440400
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| Compound Synonyms | MENISDAURIN, 67765-58-6, Menisdaurine, (2Z)-2-[(4S,6R)-4-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile, (2Z)-2-((4S,6R)-4-hydroxy-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycyclohex-2-en-1-ylidene)acetonitrile, DTXSID301349628, HY-N1927, AKOS027326638, FS-7015, NSC 309418, Acetonitrile, ((4S,6R)-6-(beta-D-glucopyranosyloxy)-4-hydroxy-2-cyclohexen-1-ylidene)-, (2Z)-, CS-0018239, NS00094503, 894-607-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#C/C=C/C=C[C@H]C[C@H]/6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCCCC1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2Z)-2-[(4S,6R)-4-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H19NO7 |
| Scaffold Graph Node Bond Level | C=C1C=CCCC1OC1CCCCO1 |
| Inchi Key | UTHVFIKQCUKKQW-YIVVZXMPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | menisdaurin, menisdaurin [(z)-1-cyanomethylene-4r-hydroxy-6s-(β-d-glucopyranosyloxy-2-cyclohexene] |
| Esol Class | Very soluble |
| Functional Groups | CC=C/C(C)=C/C#N, CO, CO[C@H](C)OC |
| Compound Name | (2Z)-2-[(4S,6R)-4-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile |
| Exact Mass | 313.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 313.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H19NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-3,8-14,16-20H,5-6H2/b7-3-/t8-,9-,10-,11-,12+,13-,14-/m1/s1 |
| Smiles | C1[C@@H](C=C/C(=C/C#N)/[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
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