Lunularin
PubChem CID: 181511
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| Compound Synonyms | Lunularin, 37116-80-6, 3-(4-Hydroxyphenethyl)phenol, 3-[2-(4-hydroxyphenyl)ethyl]phenol, 3,4'-Dihydroxybibenzyl, 3,4'-Ethylenebisphenol, AXG9EP247C, Phenol, 3-[2-(4-hydroxyphenyl)ethyl]-, CHEBI:6568, DTXSID20190614, 3-(2-(4-HYDROXYPHENYL)ETHYL)PHENOL, Lunularine, MFCD24713452, UNII-AXG9EP247C, SCHEMBL717118, CHEMBL445252, DTXCID60113105, 3,4'-(ethane-1,2-diyl)diphenol, LMPK13090039, AKOS027461006, DA-24451, DS-19179, CS-0086842, C74915, 1-(4-Hydroxyphenyl)-2-(3-hydroxyphenyl)ethane, Q6704488 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | Occcccc6))CCcccccc6)O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2-(4-hydroxyphenyl)ethyl]phenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O2 |
| Scaffold Graph Node Bond Level | c1ccc(CCc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILEYXPCRQKRNIJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.343 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.596 |
| Synonyms | lunularin |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | Lunularin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.26 |
| 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 | -3.7052367999999998 |
| Inchi | InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2 |
| Smiles | C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O |
| Nring | 7.0 |
| 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 Lunularia Cruciata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all