Squamocin
PubChem CID: 441612
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| Compound Synonyms | Squamocin, 120298-30-8, Squamocin A, Annonin I, (2S)-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one, CHEMBL41177, CHEBI:9246, DTXSID80152793, (+)-Squamocin, 2(5H)-Furanone, 3-(13-(5'-(1,5-dimethylundecyl)octahydro(2,2'-bifuran)-5-yl)-13-hydroxytridecyl)-5-methyl-, 4-[13-hydroxy-13-[5-[5-(6-methyldodecan-2-yl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one, (2S)-4-((13R)-13-((2R,5R)-5-((2R,5R)-5-((1S,5S)-1,5-dihydroxyundecyl)oxolan-2-yl)oxolan-2-yl)-13-hydroxytridecyl)-2-methyl-2H-furan-5-one, 4-((13R)-13-((2R,5S)-5-((2R)-5-((1S,5S)-1,5-dihydroxyundecyl)oxolan-2-yl)oxolan-2-yl)-13-hydroxytridecyl)-2-methyl-2H-furan-5-one, 4-[(13R)-13-[(2R,5S)-5-[(2R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one, SCHEMBL2702440, DTXCID5075284, BDBM50087503, C08545, Q27108334, 3-{13-[5''-(1,5-Dihydroxy-undecyl)-octahydro-[2,2'']bifuranyl-5-yl]-13-hydroxy-tridecyl}-5-methyl-5H-furan-2-one, 3-{13-[5''-(1,5-Dihydroxy-undecyl)-octahydro-[2,2'']bifuranyl-5-yl]-13-hydroxy-tridecyl}-5-methyl-5H-furan-2-one(Squamocin) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCC[C@@H]CCC[C@@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))))))))O))))))))))O)))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P52505, n.a. |
| Iupac Name | (2S)-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H66O7 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAEFUOXKPZLQMM-AUDZWCKFSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.918918918918919 |
| Logs | -5.819 |
| Rotatable Bond Count | 25.0 |
| Logd | 5.07 |
| Synonyms | annonin i, annonin-i, squamocin |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CCOC1=O, CO, COC |
| Compound Name | Squamocin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 622.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.049753600000004 |
| Inchi | InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1 |
| Smiles | CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Reference:ISBN:9788172363130 - 3. Outgoing r'ship
FOUND_INto/from Annona Spinescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Uvaria Chamae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Uvaria Hookeri (Plant) Rel Props:Reference:ISBN:9788172363093 - 7. Outgoing r'ship
FOUND_INto/from Uvaria Narum (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145