Regaloside B
PubChem CID: 5459143
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| Compound Synonyms | Regaloside B, 114420-67-6, [(2S)-3-acetyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, DTXSID20420049, NSC627041, ((2S)-3-acetyloxy-2-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, DTXCID00370896, MSK177751, NSC-627041, DA-57375, D85206, Regaloside B[(2S)-3-acetyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OCCOCO[C@@H]COC=O)C))))COC=O)/C=C/cccccc6))O))))))))))))CCC6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Glycerolipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCOC1CCCCO1 |
| Classyfire Subclass | Glycosylglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-3-acetyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O11 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCCOC1CCCCO1 |
| Inchi Key | YQKQOLPNKNHLBO-KRJCNZRASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | regaloside b |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O, COC(C)OC, c/C=C/C(=O)OC, cO |
| Compound Name | Regaloside B |
| Exact Mass | 442.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 442.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O11/c1-11(22)28-9-14(30-20-19(27)18(26)17(25)15(8-21)31-20)10-29-16(24)7-4-12-2-5-13(23)6-3-12/h2-7,14-15,17-21,23,25-27H,8-10H2,1H3/b7-4+/t14-,15?,17?,18?,19?,20?/m0/s1 |
| Smiles | CC(=O)OC[C@@H](COC(=O)/C=C/C1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Lilium Regale (Plant) Rel Props:Reference:ISBN:9788172362461