alpha-Cryptoxanthin
PubChem CID: 23724629
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| Compound Synonyms | alpha-Cryptoxanthin, C15981, (3'R,6'R)-beta,epsilon-Caroten-3'-ol, (3R)-beta,beta-carotene-3-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-ε) |
| Deep Smiles | C/C=CC=CC=CC=CC=CC=CC=CC)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/CC=C[C@@H]CC6C)C)))O)))C)))))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Tetraterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O |
| Scaffold Graph Node Bond Level | C(=CC=CC=CC=CC=CC1C=CCCC1)C=CC=CC=CC=CC1=CCCCC1 |
| Inchi Key | ORAKUVXRZWMARG-DWADUKLPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | (3'r,6'r)-beta,epsilon-Caroten-3'-ol, (3'r,6'r)-b,epsilon-Caroten-3'-ol, (3'r,6'r)-Β,epsilon-caroten-3'-ol, a-Cryptoxanthin, Α-cryptoxanthin, (3'r,6'r)-Β,ε-caroten-3'-ol, (3R)-beta,beta-Carotene-3-ol, beta-Caroten-3-ol, C15981, Caricaxanthin, Cryptoxanthin, Cryptoxanthine, alpha-cryptoxanthin |
| 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=C/C(C)=C(C)C, CC(C)=CC, CO |
| Compound Name | alpha-Cryptoxanthin |
| Kingdom | Organic compounds |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38?/m0/s1 |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=C[C@@H](CC2(C)C)O)C)/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:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Rosa Gallica (Plant) Rel Props:Reference:ISBN:9788172363093 - 4. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729