Luteochrome
PubChem CID: 101687866
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| Compound Synonyms | Luteochrome, HSOIPJLINDKQOV-USSGTKPGSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 21.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCC12CCCCC1C2)CCCCCCCC1CC2CCCCC2C1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=CC=CC=CC=CC=C/CC=CCO5)C)CCCC6C)C)))))))))C)))))/C))))))/C=C/C=C/C=C/COC3C)CCCC7C)C))))))))))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCCCCC12CCCCC1O2)CCCCCCCC1CC2CCCCC2O1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,7a-trimethyl-2-[(2Z,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O2 |
| Scaffold Graph Node Bond Level | C(C=CC=CC=CC=CC12CCCCC1O2)=CC=CC=CC=CC1C=C2CCCCC2O1 |
| Inchi Key | HSOIPJLINDKQOV-USSGTKPGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | luteochrome (5,6_5',6'-tetrahydro-β,β-carotene) |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1(C)OC1(C)C, CC=C(C)C, COC |
| Compound Name | Luteochrome |
| Exact Mass | 568.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 568.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 8.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H56O2/c1-30(19-13-20-32(3)23-28-40-37(7,8)25-16-27-39(40,10)42-40)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)41-34/h11-14,17-23,28-29,34H,15-16,24-27H2,1-10H3/b12-11+,19-13+,21-14+,28-23+,30-17+,31-18+,32-20+,33-22- |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C1C=C2C(CCCC2(O1)C)(C)C)/C=C/C=C(\C)/C=C/C34C(CCCC3(O4)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 8.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
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