Ophiopogoside A
PubChem CID: 46865651
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | OPHIOPOGOSIDE A, (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-methyl-4-oxo-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromene-8-carbaldehyde, (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromene-8-carbaldehyde, CHEMBL1093535 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromene-8-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C25H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBMSIXVTKJATDI-QXRDVXQNSA-N |
| Fcsp3 | 0.44 |
| Logs | -4.22 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.626 |
| Compound Name | Ophiopogoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5537202000000025 |
| Inchi | InChI=1S/C25H26O12/c1-10-18(28)17-19(29)12(4-11-2-3-14-15(5-11)35-9-34-14)8-33-24(17)13(6-26)23(10)37-25-22(32)21(31)20(30)16(7-27)36-25/h2-3,5-6,12,16,20-22,25,27-28,30-32H,4,7-9H2,1H3/t12-,16-,20-,21+,22-,25+/m1/s1 |
| Smiles | CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=O)OC[C@H](C2=O)CC4=CC5=C(C=C4)OCO5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all