Lunularic acid
PubChem CID: 161413
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| Compound Synonyms | Lunularic acid, 23255-59-6, 2-Hydroxy-6-(4-hydroxyphenethyl)benzoic acid, Benzoic acid, 2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-, 6-(p-hydroxyphenethyl)salicylic acid, 2-Hydroxy-6-(2-(4-hydroxyphenyl)ethyl)benzoic acid, UNII-9ZQ3FYV21C, 2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid, 9ZQ3FYV21C, Benzoic acid, 2-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-, LUNULARIC ACID [MI], CHEBI:6567, DTXSID40177826, 2-(4-hydroxyphenethyl)-6-hydroxybenzoic acid, Lunularate, Lunularsaure, MFCD24368585, SCHEMBL574679, CHEMBL240495, DTXCID00100317, YAA25559, LMPK13090038, AKOS028108643, AS-69280, DB-293149, 2-Hydroxy-6-(4-hydroxyphenethyl)benzoicacid, A11126, Q6704485 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | Occcccc6))CCcccccc6C=O)O)))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | c1ccc(CCc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFSQDOUEUWXRSL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.111 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.559 |
| Synonyms | lunularic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cO |
| Compound Name | Lunularic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8559610210526314 |
| Inchi | InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19) |
| Smiles | C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19777835 - 2. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Isodon Lungshengensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all