(1S,3aS,7R,7aS)-1-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylic acid
PubChem CID: 145965894
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| Compound Synonyms | CHEMBL4209626 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3aS,7R,7aS)-1-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C25H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUDBDRZWACYRCC-GAGMWNJUSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.012 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.666 |
| Compound Name | (1S,3aS,7R,7aS)-1-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.849757333333334 |
| Inchi | InChI=1S/C25H32O11/c26-10-18-21(29)22(30)23(31)25(36-18)35-17-8-7-16(24(32)33)15-6-3-13(20(15)17)11-34-19(28)9-12-1-4-14(27)5-2-12/h1-2,4-5,7,13,15,17-18,20-23,25-27,29-31H,3,6,8-11H2,(H,32,33)/t13-,15-,17-,18-,20-,21-,22+,23-,25-/m1/s1 |
| Smiles | C1C[C@H]2[C@@H]([C@H]1COC(=O)CC3=CC=C(C=C3)O)[C@@H](CC=C2C(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients