Icariside E5
PubChem CID: 91884923
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| Compound Synonyms | Icariside E5, 126176-79-2, (2S,3R,4S,5S,6R)-2-[2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-Glucopyranoside, 2-[(1R)-2-hydroxy-1-[(4-hydroxy-3-methoxyphenyl)methyl]ethyl]-4-[(1E)-3-hydroxy-1-propen-1-yl]-6-methoxyphenyl, (2S,3R,4S,5S,6R)-2-(2-((2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl)-4-((E)-3-hydroxyprop-1-enyl)-6-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, SCHEMBL23204949, CHEBI:187200, DTXSID901102711, HY-N4020, AKOS040760460, DA-64358, MS-29679, CS-0024455, --lucopyranoside, 2-2-ydroxy-1-(4-ydroxy-3-ethoxyphenyl)ethyl]thyl]-4-(3-ydroxy-1-ropenyl)-6-ethoxyphenyl, (E)-, 2-(1R)-2-ydroxy-1-(4-ydroxy-3-ethoxyphenyl)ethyl]thyl]-4-(1E)-3-ydroxy-1-ropen-1-l]-6-ethoxyphenyl --lucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2CC2CCCCC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OC/C=C/ccc[C@@H]Ccccccc6)OC)))O))))))CO)))ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Stilbene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Class | Stilbenes |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Stilbene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O11 |
| Scaffold Graph Node Bond Level | c1ccc(CCc2ccccc2OC2CCCCO2)cc1 |
| Inchi Key | UFFRBCKYXMEITK-RUBGFCLFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | icariside e5 |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Icariside E5 |
| Kingdom | Organic compounds |
| Exact Mass | 522.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 522.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO)/C=C/CO |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Stilbene glycosides |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11308362