Capsorubin
PubChem CID: 5281229
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| Compound Synonyms | Capsorubin, 470-38-2, (3S,3'S,5R,5'R)-3,3'-DIHYDROXY-.KAPPA.,.KAPPA.-CAROTENE-6,6'-DIONE, 805VAB3L0H, E160 (Capsorubin), EINECS 207-425-2, UNII-805VAB3L0H, CAPSORUBIN, ALL-TRANS-, CHEBI:3378, (3S,3'S,5R,5'R)-3,3'-Dihydroxy-kappa,kappa-carotene-6,6'-dione, DTXSID901018116, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione, 3,3'-Dihydroxy-k,k-carotene-6,6'-dione, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-Bis((1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione, all-trans-capsorubin, (3S,5R,3'S,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione, .KAPPA.,.KAPPA.-CAROTENE-6,6'-DIONE, 3,3'-DIHYDROXY-, (3S,3'S,5R,5'R)-, 2,4,6,8,10,12,14,16,18-EICOSANONAENE-1,20-DIONE, 1,20-BIS(4-HYDROXY-1,2,2-TRIMETHYLCYCLOPENTYL)-4,8,13,17-TETRAMETHYL-, (1R,1R,4S,4S)-(ALL-E)-, SCHEMBL115586, GVOIABOMXKDDGU-YUURSNASSA-N, DTXCID101476356, LMPR01070048, AKOS040754968, C08585, 3,3'-Dihyroxy-kappa,kappa-carotene-6,6'-dione, Q15633290, KAPPA,KAPPA-CAROTENE-6,6'-DIONE, 3,3'-DIHYDROXY-, (3S,3'S,5R,5'R)-, 28368-02-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCCCCCCCCCCCCC(C)C1CCCC1)C1CCCC1 |
| Np Classifier Class | Carotenoids (C40, β-κ), Carotenoids (C40, κ-κ) |
| Deep Smiles | O[C@@H]C[C@@]CC5)C)C))C)C=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)[C@]C)C[C@H]CC5C)C)))O)))))))C)))))C))))))/C)))))/C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of paprika (Capsicum annuum). Potential nutriceutical Capsorubin is one of the main colouring constituant of paprika oleoresin (paprika extract). Capsorubin is found in many foods, some of which are orange bell pepper, yellow bell pepper, green bell pepper, and italian sweet red pepper. |
| Scaffold Graph Node Level | OC(CCCCCCCCCCCCCCCCCCC(O)C1CCCC1)C1CCCC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O4 |
| Scaffold Graph Node Bond Level | O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC(=O)C1CCCC1)C1CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVOIABOMXKDDGU-YUURSNASSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -3.723 |
| Rotatable Bond Count | 12.0 |
| State | Liquid |
| Logd | 0.334 |
| Synonyms | (3S,5R,3'S,5'r)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione, 3,3'-Dihydroxy-k,k-carotene-6,6'-dione, all-trans-Capsorubin, E160 (Capsorubin), (3S,5R,3's,5'r)-3,3'-Dihydroxy-kappa,kappa-carotene-6,6'-dione, 3,3'-Dihydroxy-K,K-carotene-6,6'-dione, e160 (Capsorubin), 3,3'-Dihyroxy-kappa,kappa-carotene-6,6'-dione, capsorubin |
| Esol Class | Soluble |
| Functional Groups | CC(/C=C/C=C(C)/C=C/C(C)=O)=CC=CC=C(C)C=CC=C(C)C=CC(C)=O, CO |
| Compound Name | Capsorubin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -9.256180800000001 |
| Inchi | InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)[C@]1(C(C[C@@H](C1)O)(C)C)C)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]2(C(C[C@@H](C2)O)(C)C)C)\C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all