Feruloylpodospermic Acid A
PubChem CID: 44424296
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| Compound Synonyms | FERULOYLPODOSPERMIC ACID A, (1R,3R,4R,5R)-1,3-bis(3-(3,4-dihydroxyphenyl)propanoyloxy)-4-hydroxy-5-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxycyclohexane-1-carboxylic acid, (1R,3R,4R,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-hydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid, FERULOYLPODOSPERMate a, CHEMBL390314, 944746-95-6 |
|---|---|
| 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)-1,3-bis[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-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 | XDEMNTIHYAATHM-XFSWUUJNSA-N |
| Fcsp3 | 0.3142857142857143 |
| Logs | -2.95 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.064 |
| Compound Name | Feruloylpodospermic Acid A |
| 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 | -5.517979600000003 |
| Inchi | InChI=1S/C35H36O15/c1-47-27-16-21(4-10-24(27)38)6-12-31(42)49-29-18-35(34(45)46,50-32(43)13-7-20-3-9-23(37)26(40)15-20)17-28(33(29)44)48-30(41)11-5-19-2-8-22(36)25(39)14-19/h2-4,6,8-10,12,14-16,28-29,33,36-40,44H,5,7,11,13,17-18H2,1H3,(H,45,46)/b12-6+/t28-,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]2O)OC(=O)CCC3=CC(=C(C=C3)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