Icariside C(1)
PubChem CID: 6439265
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| Compound Synonyms | Icariside C(1), 108906-50-9, (2S,3R,4S,5S,6R)-2-[(6E)-2,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Icariside C1, Compound NP-020760, AKOS040737953, beta-D-Glucopyranoside, 8-hydroxy-1-(1-hydroxy-1-methylethyl)-4,8-dimethyl-4,9-decadienyl |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(6E)-2,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C21H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFJDJYAPRBPXLV-LSLVLPQDSA-N |
| Fcsp3 | 0.8095238095238095 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Icariside C(1) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.257 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 418.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1498674000000007 |
| Inchi | InChI=1S/C21H38O8/c1-6-21(5,27)11-7-8-13(2)9-10-15(20(3,4)26)29-19-18(25)17(24)16(23)14(12-22)28-19/h6,8,14-19,22-27H,1,7,9-12H2,2-5H3/b13-8+/t14-,15?,16-,17+,18-,19+,21?/m1/s1 |
| Smiles | C/C(=C\CCC(C)(C=C)O)/CCC(C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients