Squamostatin A
PubChem CID: 56683045
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| Compound Synonyms | SQUAMOSTATIN A, Squamostatin-A, CHEBI:68973, (2S)-4-(9-((2R,5S)-5-((1S,4R)-4-((2R,5R)-5-((1S,5S)-1,5-dihydroxyundecyl)oxolan-2-yl)-1,4-dihydroxybutyl)oxolan-2-yl)nonyl)-2-methyl-2H-furan-5-one, (2S)-4-[9-[(2R,5S)-5-[(1S,4R)-4-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one, CHEMBL1818440, Q27137324, 128232-75-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCC1CCC(CCCCC2CCCC2)C1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCC[C@@H]CCC[C@@H][C@H]CC[C@@H]O5)[C@@H]CC[C@@H][C@@H]CC[C@H]O5)CCCCCCCCCC=C[C@@H]OC5=O)))C)))))))))))))))))O))))O))))))O)))))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-4-[9-[(2R,5S)-5-[(1S,4R)-4-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H66O8 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKIHGTSLUYNNHM-LIASLPPCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.918918918918919 |
| Logs | -5.151 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.775 |
| Synonyms | squamostatin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CCOC1=O, CO, COC |
| Compound Name | Squamostatin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.476 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 638.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.185047400000004 |
| Inchi | InChI=1S/C37H66O8/c1-3-4-5-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29-,30+,31-,32-,33+,34-,35+,36+/m0/s1 |
| Smiles | CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]2CC[C@H](O2)CCCCCCCCCC3=C[C@@H](OC3=O)C)O)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 Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all