Squamosinin A
PubChem CID: 102153520
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| Compound Synonyms | Squamosinin A, CHEBI:183618, DTXSID901106056, 163597-71-5, 2(5H)-Furanone, 3-[13-[dodecahydro-5a(2)a(2)-(1-hydroxyhexyl)[2,2a(2):5a(2),2a(2)a(2)-terfuran]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-, 4-[2,13-dihydroxy-13-[5-[5-[5-(1-hydroxyhexyl)oxolan-2-yl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-uran-5-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCC(C3CCCC3)C2)C1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCO5)CCCCO5)CCCCO5)CCCCCCCCCCCCCC=CCOC5=O)))C)))))O))))))))))))O))))))))))))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of Annona squamosa (sugar apple). Squamosinin A is found in fruits. |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCC(C3CCCO3)O2)O1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2,13-dihydroxy-13-[5-[5-[5-(1-hydroxyhexyl)oxolan-2-yl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H62O8 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCC(C3CCCO3)O2)O1 |
| Inchi Key | LSLPYJYSYKQINA-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 21.0 |
| Synonyms | squamocenin |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CCOC1=O, CO, COC |
| Compound Name | Squamosinin A |
| Kingdom | Organic compounds |
| Exact Mass | 622.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.444 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 622.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H62O8/c1-3-4-11-15-28(38)30-17-19-32(42-30)34-21-22-35(44-34)33-20-18-31(43-33)29(39)16-13-10-8-6-5-7-9-12-14-27(37)24-26-23-25(2)41-36(26)40/h23,25,27-35,37-39H,3-22,24H2,1-2H3 |
| Smiles | CCCCCC(C1CCC(O1)C2CCC(O2)C3CCC(O3)C(CCCCCCCCCCC(CC4=CC(OC4=O)C)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Annonaceous acetogenins |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:ISBN:9788171360536