Feruloylpodospermic Acid B
PubChem CID: 44424298
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| Compound Synonyms | FERULOYLPODOSPERMIC ACID B, (1R,3R,4R,5R)-1,4-bis(3-(3,4-dihydroxyphenyl)propanoyloxy)-3-hydroxy-5-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxycyclohexane-1-carboxylic acid, (1R,3R,4R,5R)-1,4-bis[3-(3,4-dihydroxyphenyl)propanoyloxy]-3-hydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid, FERULOYLPODOSPERMate b, CHEMBL229899, 944747-08-4 |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3R,4R,5R)-1,4-bis[3-(3,4-dihydroxyphenyl)propanoyloxy]-3-hydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C35H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHVRYEGIZNIRGU-BWRYJUKNSA-N |
| Fcsp3 | 0.3142857142857143 |
| Logs | -2.965 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.192 |
| Compound Name | Feruloylpodospermic Acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 696.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.517979600000002 |
| Inchi | InChI=1S/C35H36O15/c1-47-28-16-21(4-10-24(28)38)6-11-30(42)48-29-18-35(34(45)46,50-32(44)13-7-20-3-9-23(37)26(40)15-20)17-27(41)33(29)49-31(43)12-5-19-2-8-22(36)25(39)14-19/h2-4,6,8-11,14-16,27,29,33,36-41H,5,7,12-13,17-18H2,1H3,(H,45,46)/b11-6+/t27-,29-,33-,35-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@H]2OC(=O)CCC3=CC(=C(C=C3)O)O)O)(C(=O)O)OC(=O)CCC4=CC(=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all