2-[[(10S,11R,12R,13R,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxymethyl]prop-2-enenitrile
PubChem CID: 102268767
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 257.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2CC(C)C2CCCCC2C2CCCCC12 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CC=C)CO[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19O))O)))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OCC2OCCCC2OC(O)C2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[[(10S,11R,12R,13R,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxymethyl]prop-2-enenitrile |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H21NO14 |
| Scaffold Graph Node Bond Level | O=C1OCC2OCCCC2OC(=O)c2ccccc2-c2ccccc21 |
| Inchi Key | ZJHZNSIMBWLMLH-ZNNNZWKYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | aleurinin b |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C#N, CO, CO[C@@H](C)OC, cC(=O)OC, cO |
| Compound Name | 2-[[(10S,11R,12R,13R,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxymethyl]prop-2-enenitrile |
| Exact Mass | 547.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 547.096 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 547.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H21NO14/c1-7(4-25)5-37-24-20(33)19(32)21-12(38-24)6-36-22(34)8-2-10(26)15(28)17(30)13(8)14-9(23(35)39-21)3-11(27)16(29)18(14)31/h2-3,12,19-21,24,26-33H,1,5-6H2/t12-,19-,20-,21-,24-/m1/s1 |
| Smiles | C=C(CO[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)COC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O2)O)O)O)O)O)O)O)O)C#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Vernicia Fordii (Plant) Rel Props:Reference:ISBN:9788185042145