3-O-protocatechuoyl ceanothic acid
PubChem CID: 102153484
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3957254, 3-O-protocatechuoyl ceanothic acid |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-(3,4-dihydroxybenzoyl)oxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C37H50O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGJNOXMHWXEMHU-MONLYXRRSA-N |
| Fcsp3 | 0.7027027027027027 |
| Logs | -2.978 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.854 |
| Compound Name | 3-O-protocatechuoyl ceanothic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.351 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 622.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.79052046666667 |
| Inchi | InChI=1S/C37H50O8/c1-19(2)21-12-15-37(32(43)44)17-16-34(5)22(27(21)37)9-11-26-35(34,6)14-13-25-33(3,4)29(28(30(40)41)36(25,26)7)45-31(42)20-8-10-23(38)24(39)18-20/h8,10,18,21-22,25-29,38-39H,1,9,11-17H2,2-7H3,(H,40,41)(H,43,44)/t21-,22+,25-,26-,27+,28+,29-,34+,35+,36-,37-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)OC(=O)C6=CC(=C(C=C6)O)O)C(=O)O)C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients