cis-4-Deoxyannoreticuin
PubChem CID: 44559042
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| Compound Synonyms | cis-4-deoxyannoreticuin, CHEMBL455691 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCCCC1CCCC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCC[C@@H][C@@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))O)))))))O))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCCCCCC1CCCO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-4-[(13R)-7,13-dihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H64O6 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1 |
| Inchi Key | JHKNWORCLXKZFL-BJJAQAHOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 26.0 |
| Synonyms | cis-4-deoxyannoreticuin |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CCOC1=O, CO, COC |
| Compound Name | cis-4-Deoxyannoreticuin |
| Exact Mass | 580.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.47 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 580.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-18-23-31(37)33-25-26-34(41-33)32(38)24-19-14-17-22-30(36)21-16-13-12-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30?,31-,32+,33-,34+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCCC(CCCCCCC2=C[C@@H](OC2=O)C)O)O)O |
| 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:Reference:ISBN:9788172363130