rubinaphthin A methyl ester
PubChem CID: 56600470
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| Compound Synonyms | rubinaphthin A methyl ester, CHEBI:69514, DTXSID001134006, Q27137853, 2-carbomethoxy-1,4-naphthohydroquinone-4-O-beta-D-glucopyranoside, methyl 4-(beta-D-glucopyranosyloxy)-1-hydroxynaphthalene-2-carboxylate, 2-Naphthalenecarboxylic acid, 4-(I(2)-D-glucopyranosyloxy)-1-hydroxy-, methyl ester, 1338589-03-9 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C18H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZJSOQXSWDNDJW-AEWXESQOSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -2.9 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.797 |
| Compound Name | rubinaphthin A methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 380.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.810037874074075 |
| Inchi | InChI=1S/C18H20O9/c1-25-17(24)10-6-11(8-4-2-3-5-9(8)13(10)20)26-18-16(23)15(22)14(21)12(7-19)27-18/h2-6,12,14-16,18-23H,7H2,1H3/t12-,14-,15+,16-,18-/m1/s1 |
| Smiles | COC(=O)C1=C(C2=CC=CC=C2C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients