Lycopene 5,6-epoxide
PubChem CID: 15834788
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| Compound Synonyms | Lycopene 5,6-epoxide, SCHEMBL2838506, KAOPTJGOSUTKJR-RGZXCSNFSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Carotenoids (C40, Ψ-Ψ) |
| Deep Smiles | C/C=CC=CC=CC=CC=CC=CCOC3C)CCC=CC)C))))))))))/C)))))/C))))))/C=C/C=C/C=C/C=C/CCC=CC)C)))))C)))))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Sesquaterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 14.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | KAOPTJGOSUTKJR-RGZXCSNFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | lycopene 5,6-epoxide, lycopene-5,6-epoxide |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1OC1(C)C, CC=C(C)C |
| Compound Name | Lycopene 5,6-epoxide |
| Exact Mass | 552.433 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.433 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 552.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 10.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H56O/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39-40(10,41-39)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39H,13,17,22,31H2,1-10H3/b12-11+,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+ |
| Smiles | CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(O1)(C)CCC=C(C)C)/C)/C)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 10.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Lycopersicon Lycopersicum (Plant) Rel Props:Reference:ISBN:9788185042084