Flavochrome
PubChem CID: 6443299
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| Compound Synonyms | Flavochrome, 5,8-Epoxy-5,8-dihydro-b,e-carotene, 473-05-2, 5,8-Epoxy-5,8-dihydro-beta,epsilon-carotene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-ε) |
| Deep Smiles | C/C=CC=CC=CC=CC=CCC=CCO5)C)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/CC=CCCC6C)C)))))C)))))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Calendula officinalis (pot marigold). Flavochrome is found in bitter gourd. |
| Scaffold Graph Node Level | C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-2-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Tetraterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O |
| Scaffold Graph Node Bond Level | C(C=CC=CC=CC=CC1C=C2CCCCC2O1)=CC=CC=CC=CC1C=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWVMSYBGKWZIIE-FZKBJVJCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -4.398 |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Logd | 5.049 |
| Synonyms | 5,8-Epoxy-5,8-dihydro-b,e-carotene, flavochrome |
| 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(/C)C, CC=C(C)C, COC |
| Compound Name | Flavochrome |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.433 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.433 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 552.9 |
| Gi Absorption | True |
| 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 |
| Esol | -10.561499400000002 |
| Inchi | InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-25,29,35-36H,15-16,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+ |
| Smiles | CC1=CCCC(C1/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)(C)C |
| Nring | 3.0 |
| 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 Arnica Montana (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Juncus Bufonius (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients