(3R)-3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3-phenylpropanoic acid
PubChem CID: 162980819
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3-phenylpropanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C24H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTBOHUIWOZNDGR-MRXNPFEDSA-N |
| Fcsp3 | 0.0833333333333333 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (3R)-3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3-phenylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.105 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 418.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.575947490322582 |
| Inchi | InChI=1S/C24H18O7/c25-15-8-6-14(7-9-15)19-11-18(27)23-20(31-19)12-17(26)22(24(23)30)16(10-21(28)29)13-4-2-1-3-5-13/h1-9,11-12,16,25-26,30H,10H2,(H,28,29)/t16-/m1/s1 |
| Smiles | C1=CC=C(C=C1)[C@@H](CC(=O)O)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients