Cryptoflavin
PubChem CID: 5376350
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| Compound Synonyms | Cryptoflavin, Cryptoxanthin 5,8-epoxide, 5,8-Epoxy-5,8-dihydro-b,b-caroten-3-ol, 30311-63-8, 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol, 4-((1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol, SCHEMBL2837893, CHEBI:176090, DTXSID701317895, 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-Trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethyl-1,3,5,7,9,11,13,15-heptadecaoctaenyl]-3,5,5-trimethyl-3-cyclohexen-1-ol #, 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol, 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzouran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | OCCC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CC=CCO5)C)CCCC6C)C)))))))))C)))))C))))))/C)))))/C)))))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of persimmon (Diospyros kaki), star fruit (Averrhoa carambola), orange (Citrus sinensis) and alfalfa (Medicago) subspecies Poss. isolated from peach (Prunus persica). Cryptoflavin is found in papaya, citrus, and fruits. |
| Scaffold Graph Node Level | C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Tetraterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O2 |
| Scaffold Graph Node Bond Level | C(C=CC=CC=CC=CC1C=C2CCCCC2O1)=CC=CC=CC=CC1=CCCCC1 |
| Inchi Key | WEJIOGMJJWSQFC-NNAJIMERSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | 5,8-Epoxy-5,8-dihydro-b,b-caroten-3-ol, Cryptoxanthin 5,8-epoxide, cryptoflavin, cryptoflavin. |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)C, CC=C(C)C, CO, COC |
| Compound Name | Cryptoflavin |
| Kingdom | Organic compounds |
| Exact Mass | 568.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 568.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 8.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+ |
| Smiles | CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CCCC3(O2)C)(C)C)/C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 8.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Xanthophylls |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729