Gaertneric Acid
PubChem CID: 44559440
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| Compound Synonyms | Gaertneric acid, (1R,4aS,7R,7aS)-4'-(hydroxy-(4-hydroxyphenyl)methyl)-5'-oxo-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyspiro(4a,7a-dihydro-1H-cyclopenta(c)pyran-7,2'-furan)-4-carboxylic acid, (1R,4aS,7R,7aS)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid, CHEMBL507310 |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4aS,7R,7aS)-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C25H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTQHRAAKMDKGHW-DWTWZDHPSA-N |
| Fcsp3 | 0.44 |
| Logs | -1.41 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.271 |
| Compound Name | Gaertneric Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 534.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5028561052631595 |
| Inchi | InChI=1S/C25H26O13/c26-8-15-18(29)19(30)20(31)24(36-15)37-23-16-12(14(9-35-23)21(32)33)5-6-25(16)7-13(22(34)38-25)17(28)10-1-3-11(27)4-2-10/h1-7,9,12,15-20,23-24,26-31H,8H2,(H,32,33)/t12-,15-,16-,17?,18-,19+,20-,23-,24+,25-/m1/s1 |
| Smiles | C1=C[C@@]2(C=C(C(=O)O2)C(C3=CC=C(C=C3)O)O)[C@@H]4[C@H]1C(=CO[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Morindoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all