Passibiflorin
PubChem CID: 101182023
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Passibiflorin, 97564-61-9, 1-(Glucopyranosyloxy)-4-(6-deoxy-gulopyranosyloxy)-2-cyclopentene-1-carbonitrile, 2-Cyclopentene-1-carbonitrile, 4-((6-deoxy-beta-D-gulopyranosyl)oxy)-1-(beta-D-glucopyranosyloxy)-, (1S-cis)-, (1S,4R)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclopent-2-ene-1-carbonitrile, (1S,4R)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclopent-2-ene-1-carbonitrile |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Cyanogenic glycosides |
| Deep Smiles | OC[C@H]O[C@@H]O[C@]C#N))C=C[C@@H]C5)O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCCCO3)C2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,4R)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclopent-2-ene-1-carbonitrile |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H27NO11 |
| Scaffold Graph Node Bond Level | C1=CC(OC2CCCCO2)CC1OC1CCCCO1 |
| Inchi Key | WSDAOKMCDDRLAL-OZCVSGGTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | passibiflorin |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CC=CC, CO, CO[C@@H](C)OC |
| Compound Name | Passibiflorin |
| Exact Mass | 433.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 433.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 433.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C18H27NO11/c1-7-10(21)12(23)14(25)16(27-7)28-8-2-3-18(4-8,6-19)30-17-15(26)13(24)11(22)9(5-20)29-17/h2-3,7-17,20-26H,4-5H2,1H3/t7-,8+,9-,10-,11-,12+,13+,14-,15-,16+,17+,18-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2C[C@](C=C2)(C#N)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Perfoliatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11853745