Cryptochrome
PubChem CID: 5375760
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| Compound Synonyms | Cryptochrome, 2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol, KCYOZNARADAZIZ-CWBQGUJCSA-N, 2-[(1E,3E,5E,7E,9E,11E,13E)-14-(4,4,7a-Trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-1,5,10-trimethyl-1,3,5,7,9,11,13-pentadecaheptaenyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-o # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCC1CC2CCCCC2C1)CCCCCCC1CC2CCCCC2C1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=CC=CC=CC=CC=CCC=CCO5)C)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/CC=CCO5)C)CCCC6C)C)))O)))))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCCCC1CC2CCCCC2O1)CCCCCCC1CC2CCCCC2O1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O3 |
| Scaffold Graph Node Bond Level | C(=CC=CC=CC=CC1C=C2CCCCC2O1)C=CC=CC=CC1C=C2CCCCC2O1 |
| Inchi Key | KCYOZNARADAZIZ-CWBQGUJCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | cryptochrome |
| Esol Class | Moderately soluble |
| Functional Groups | 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 | Cryptochrome |
| Exact Mass | 584.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.423 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 584.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 7.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+ |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1C=C2C(CC(CC2(O1)C)O)(C)C)/C=C/C=C(\C)/C3C=C4C(CCCC4(O3)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 7.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Carambola (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15961900