Passicapsin
PubChem CID: 134105
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| Compound Synonyms | Passicapsin, 82829-54-7, (1S,4S)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile, 1-(glucopyranosyloxy)-4-(2,6-dideoxyhexopyranosyloxy)-2-cyclopentene-1-carbonitrile, 1-(Glucopyranosyloxy)-4-(2,6-dideoxyhexopyranosyloxy)-2-cylcopentene-1-carbonitrile, 2-Cyclopentene-1-carbonitrile, 4-((2,6-dideoxy-beta-D-xylo-hexopyranosyl)oxy)-1-(beta-D-glucopyranosyloxy)-, (1S-cis)-, DTXSID401002936, 4-[(2,6-Dideoxyhexopyranosyl)oxy]-1-(hexopyranosyloxy)cyclopent-2-ene-1-carbonitrile |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 6.0 |
| 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]C[C@H]O)[C@H][C@H]O6)C))O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| 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 | 652.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4S)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H27NO10 |
| Scaffold Graph Node Bond Level | C1=CC(OC2CCCCO2)CC1OC1CCCCO1 |
| Inchi Key | KQTRNMODDGXNSU-OASXGSIPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | passicapsin |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CC=CC, CO, CO[C@@H](C)OC, C[C@@H](OC)OC |
| Compound Name | Passicapsin |
| Exact Mass | 417.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 417.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 417.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C18H27NO10/c1-8-13(22)10(21)4-12(26-8)27-9-2-3-18(5-9,7-19)29-17-16(25)15(24)14(23)11(6-20)28-17/h2-3,8-17,20-25H,4-6H2,1H3/t8-,9-,10+,11-,12-,13+,14-,15+,16-,17+,18-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H](C[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 |
| 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