Carpoxanthin
PubChem CID: 131751643
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| Compound Synonyms | Karpoxanthin, Carpoxanthin, (3S,3'R,5R,6R)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,beta-carotene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=CC=C/C=C/C=CC=C/C=C/CO)CC)C)CCCC6C)O)))O)))))))C)))))C))))))/C=CC=C/C=C/C=CC)CCCC6C)C)))O)))))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Capsicum annuum (red paprika pods). 5,6-Diepikarpoxanthin is found in many foods, some of which are orange bell pepper, red bell pepper, yellow bell pepper, and italian sweet red pepper. |
| Scaffold Graph Node Level | C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(1E,3Z,5Z,7E,9Z,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Tetraterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H58O4 |
| Scaffold Graph Node Bond Level | C(=CC=CC=CC=CC=CC1CCCCC1)C=CC=CC=CC=CC1=CCCCC1 |
| Inchi Key | DJOWTWWHMWQATC-CRLQYGKHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | (3S,3'R,5S,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,beta-carotene, 5,6-Diepikarpoxanthin, (3S,3'r,5R,6R)-5,6-dihydro-3,3',5,6-Tetrahydroxy-beta,beta-carotene, Carpoxanthin, karpoxanthin |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=CC=C/C(C)=C/C=CC=C(C)C=C/C=C(C)C=CC(C)=C(C)C, CO |
| Compound Name | Carpoxanthin |
| Kingdom | Organic compounds |
| Exact Mass | 602.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.434 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 602.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-24,34-35,41-44H,25-28H2,1-10H3/b12-11-,17-13-,18-14-,22-21+,24-23+,29-15+,30-16+,31-19-,32-20- |
| 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)\C=C\C2(C(CC(CC2(C)O)O)(C)C)O)/C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Xanthophylls |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:ISBN:9788172362089