Annoreticuin-9-One
PubChem CID: 10054216
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| Compound Synonyms | Annoreticuin-9-one, (2S)-4-((2R,13R)-2,13-dihydroxy-13-((2R,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)-7-oxotridecyl)-2-methyl-2H-furan-5-one, (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one, 4-((13S)-2,13-dihydroxy-13-((2S,5S)-5-((1S)-1-hydroxytridecyl)oxolan-2-yl)-7-oxotridecyl)-2-methyl-2H-furan-5-one, 4-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one, CHEMBL503350, 152369-74-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCC1CCCC1)CCCCCCC1CCCC1C |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@@H]CCCCCC=O)CCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O))))))))))))O))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC(CCCCCCC1CCCO1)CCCCCCC1CCOC1O |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H62O7 |
| Scaffold Graph Node Bond Level | O=C(CCCCCCC1=CCOC1=O)CCCCCCC1CCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCICHLFBIUXRKT-DOXWYWRGSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8857142857142857 |
| Logs | -5.715 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.582 |
| Synonyms | annoreticuin-9-one |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC1=CCOC1=O, CO, COC |
| Compound Name | Annoreticuin-9-One |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.45 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 594.9 |
| 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 |
| Esol | -6.795518800000004 |
| Inchi | InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32+,33+,34+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(=O)CCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O |
| Nring | 2.0 |
| 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 Reticulata (Plant) Rel Props:Reference:ISBN:9788172363130 - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all