Capsanthin-3,6-epoxide
PubChem CID: 11734696
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| Compound Synonyms | Capsanthin-3,6-epoxide, Q63399734, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCCCCCCCCCCCCC12CCC(CC1)C2)C1CCCC1 |
| Np Classifier Class | Carotenoids (C40, β-κ) |
| Deep Smiles | C/C=CC=CC=CC=CC=CC=C[C@@]O[C@@H]CC5C)C)))C[C@@]5C)O))))))))/C)))))/C))))))/C=C/C=C/C=C/C=O)[C@]C)C[C@H]CC5C)C)))O)))))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Description | 5-hydroxycapsanthin-3,6-epoxide is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Thus, 5-hydroxycapsanthin-3,6-epoxide is considered to be an isoprenoid lipid molecule. 5-hydroxycapsanthin-3,6-epoxide is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxycapsanthin-3,6-epoxide can be found in a number of food items such as yellow bell pepper, pepper (c. annuum), green bell pepper, and orange bell pepper, which makes 5-hydroxycapsanthin-3,6-epoxide a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC(CCCCCCCCCCCCCCCCCCC12CCC(CC1)O2)C1CCCC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O4 |
| Scaffold Graph Node Bond Level | O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC12CCC(CC1)O2)C1CCCC1 |
| Inchi Key | TWTPPPZIWNGQCQ-YNKJSWFTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | capsanthin-3,6-epoxide |
| Esol Class | Soluble |
| Functional Groups | CC(/C=C/C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C)=O, CO, COC |
| Compound Name | Capsanthin-3,6-epoxide |
| Exact Mass | 600.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 600.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 9.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,33-34,41,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40+/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12[C@](C[C@@H](O1)CC2(C)C)(C)O)/C=C/C=C(\C)/C=C/C(=O)[C@@]3(C[C@H](CC3(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all