Isonotholaenic Acid
PubChem CID: 10017784
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| Compound Synonyms | isonotholaenic acid, 4-hydroxy-2-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic Acid, Isonotholaenate, 4-hydroxy-2-methoxy-6-(2-(4-methoxyphenyl)ethyl)benzoic acid, CHEMBL68178, DTXSID601030446, Q6086154, 150527-29-0 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23944 |
| Iupac Name | 4-hydroxy-2-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C17H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAWSNXBLUNVZCK-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.352 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.723 |
| Compound Name | Isonotholaenic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7695575636363636 |
| Inchi | InChI=1S/C17H18O5/c1-21-14-7-4-11(5-8-14)3-6-12-9-13(18)10-15(22-2)16(12)17(19)20/h4-5,7-10,18H,3,6H2,1-2H3,(H,19,20) |
| Smiles | COC1=CC=C(C=C1)CCC2=C(C(=CC(=C2)O)OC)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all