Bauhinin
PubChem CID: 6442526
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bauhinin, 100757-58-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 153.0 |
| 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@@H][C@H]/6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCCCC1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2Z)-2-[(4R,5S,6S)-5-hydroxy-4-methoxy-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 | -2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H21NO8 |
| Scaffold Graph Node Bond Level | C=C1C=CCCC1OC1CCCCO1 |
| Inchi Key | LZYYZVIACZQHFH-VWNCQVFTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | bauhinin |
| Esol Class | Highly soluble |
| Functional Groups | C/C(C=CC)=CC#N, CO, COC, CO[C@@H](C)OC |
| Compound Name | Bauhinin |
| Exact Mass | 343.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.127 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 343.33 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H21NO8/c1-22-8-3-2-7(4-5-16)14(11(8)19)24-15-13(21)12(20)10(18)9(6-17)23-15/h2-4,8-15,17-21H,6H2,1H3/b7-4-/t8-,9-,10-,11+,12+,13-,14+,15+/m1/s1 |
| Smiles | CO[C@@H]1C=C/C(=C/C#N)/[C@@H]([C@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
FOUND_INto/from Bauhinia Championii (Plant) Rel Props:Reference:ISBN:9788185042053