Hydrangenoisde A
PubChem CID: 434883
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| Compound Synonyms | HYDRANGENOISDE A, 74474-42-3, Hydrangenoside A, MLS000863591, MEGxp0_001323, CHEMBL1606388, ACon0_000916, ACon1_001114, DTXSID60331069, HMS2269B15, NSC360033, NSC-360033, NCGC00169664-01, SMR000440695, BRD-A48195961-001-01-4 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75874 |
| Iupac Name | methyl 3-ethenyl-4-[[6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C31H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAKYVUHOODEWGV-UHFFFAOYSA-N |
| Fcsp3 | 0.5806451612903226 |
| Logs | -1.251 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.937 |
| Compound Name | Hydrangenoisde A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 620.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8868266909090945 |
| Inchi | InChI=1S/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3 |
| Smiles | COC(=O)C1=COC(C(C1CC2CC(=O)CC(O2)CC(=O)CCC3=CC=C(C=C3)O)C=C)OC4C(C(C(C(O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all