Ichanexic acid
PubChem CID: 44586193
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| Compound Synonyms | ichanexic acid, CHEMBL491264 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2(CC1)CCC(C)C1C2CCC2C(C3CCCC3C)CC(C)C3CC321 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=COC[C@][C@H]C6)O))[C@@H]CC=O)[C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7C=CCOC5=O)))O))))))))))C)))))C))))CO)C)C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2(CCC(O)C3C2CCC2C(C4CCOC4O)OC(O)C4OC243)CO1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4'S,5R,6R,7R,10S,11R,14S)-4'-hydroxy-11-(2-hydroxy-5-oxo-2H-furan-4-yl)-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O11 |
| Scaffold Graph Node Bond Level | O=C1CCC2(CCC(=O)C3C2CCC2C(C4=CCOC4=O)OC(=O)C4OC423)CO1 |
| Inchi Key | GNHQKMSKORXBRT-OKRPZFHJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ichanexic acid |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1=CC(O)OC1=O, CO, COC(C)=O, C[C@]12CCOC(=O)[C@H]1O2 |
| Compound Name | Ichanexic acid |
| Exact Mass | 520.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H32O11/c1-22(2,33)13-8-14(27)24(4)12(25(13)10-34-16(29)9-15(25)28)5-6-23(3)18(11-7-17(30)35-20(11)31)36-21(32)19-26(23,24)37-19/h7,12-13,15,17-19,28,30,33H,5-6,8-10H2,1-4H3/t12-,13-,15-,17?,18-,19+,23-,24-,25+,26+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=CC(OC5=O)O)(C(=O)C[C@H]([C@@]36COC(=O)C[C@@H]6O)C(C)(C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18490169