3-[7-Hydroxy-5-Methoxy-2,2-Dimethyl-6-(2-Methyl-But-2-Enoyl)-2H-Chromen-8-Yl]-3-Phenyl-Acrylic Acid
PubChem CID: 44354054
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| Compound Synonyms | CHEMBL133575, 3-[7-Hydroxy-5-methoxy-2,2-dimethyl-6-(2-methyl-but-2-enoyl)-2H-chromen-8-yl]-3-phenyl-acrylic acid, (E)-3-(7-hydroxy-5-methoxy-2,2-dimethyl-6-((E)-2-methylbut-2-enoyl)chromen-8-yl)-3-phenylprop-2-enoic acid, (E)-3-[7-hydroxy-5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]chromen-8-yl]-3-phenylprop-2-enoic acid, 3-(7-Hydroxy-5-Methoxy-2,2-Dimethyl-6-(2-Methyl-But-2-Enoyl)-2H-Chromen-8-Yl)-3-Phenyl-Acrylic Acid, BDBM50029983 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q72547 |
| Iupac Name | (E)-3-[7-hydroxy-5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]chromen-8-yl]-3-phenylprop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C26H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITDQXOISWWDOGP-MSBMPMNRSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -4.011 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.531 |
| Compound Name | 3-[7-Hydroxy-5-Methoxy-2,2-Dimethyl-6-(2-Methyl-But-2-Enoyl)-2H-Chromen-8-Yl]-3-Phenyl-Acrylic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.0252256000000015 |
| Inchi | InChI=1S/C26H26O6/c1-6-15(2)22(29)21-23(30)20(18(14-19(27)28)16-10-8-7-9-11-16)25-17(24(21)31-5)12-13-26(3,4)32-25/h6-14,30H,1-5H3,(H,27,28)/b15-6+,18-14+ |
| Smiles | C/C=C(\C)/C(=O)C1=C(C2=C(C(=C1O)/C(=C/C(=O)O)/C3=CC=CC=C3)OC(C=C2)(C)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all