beta-Cryptoxathin-5,6,5',6'-diepoxide
PubChem CID: 21587178
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| Compound Synonyms | beta-Cryptoxathin-5,6,5',6'-diepoxide, Q63399957 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC12CCCCC1C2 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=CC=CC=CC=CC=CC=C[C@@]O[C@]3C)CCCC7C)C))))))))))/C)))))/C))))))/C=C/C=C/C=C/[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC12CCCCC1O2 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O3 |
| Scaffold Graph Node Bond Level | C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC12CCCCC1O2 |
| Inchi Key | ONQKWANDXQNLEJ-KPJLXDRMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 5,6,5',6'-diepoxycryptoxanthin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(/C=C/C=C(C)/C=C/[C@@]1(C)O[C@@]1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]1(C)O[C@@]1(C)C, CO |
| Compound Name | beta-Cryptoxathin-5,6,5',6'-diepoxide |
| Exact Mass | 584.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.423 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 584.9 |
| Gi Absorption | True |
| 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/C40H56O3/c1-30(18-13-20-32(3)22-26-39-35(5,6)24-15-25-37(39,9)42-39)16-11-12-17-31(2)19-14-21-33(4)23-27-40-36(7,8)28-34(41)29-38(40,10)43-40/h11-14,16-23,26-27,34,41H,15,24-25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-22+,27-23+,30-16+,31-17+,32-20+,33-21+/t34-,37+,38+,39-,40-/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C/[C@]34[C@](O3)(CCCC4(C)C)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 Tecoma Stans (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279