(r)-4-Hydroxy-3-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-methoxybenzoic acid
PubChem CID: 122190819
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| Compound Synonyms | CHEMBL3618115, (r)-4-hydroxy-3-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-methoxybenzoic acid |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-hydroxy-3-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-methoxybenzoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C18H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KAUCEKKFWOJGPB-LBPRGKRZSA-N |
| Fcsp3 | 0.2777777777777778 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (r)-4-Hydroxy-3-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-methoxybenzoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.121 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 348.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 348.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1592762000000003 |
| Inchi | InChI=1S/C18H20O7/c1-24-15-6-10(3-4-14(15)20)5-12(9-19)13-7-11(18(22)23)8-16(25-2)17(13)21/h3-4,6-8,12,19-21H,5,9H2,1-2H3,(H,22,23)/t12-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients