Norbelladine
PubChem CID: 416247
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| Compound Synonyms | Norbelladine, CHEBI:80666, 4-[[2-(4-hydroxyphenyl)ethylamino]methyl]benzene-1,2-diol, 4-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)benzene-1,2-diol, A1LU2, 4-(((2-(4-Hydroxyphenyl)ethyl)amino)methyl)-1,2-benzenediol, 4-((2-(4-hydroxyphenyl)ethylamino)methyl)benzene-1,2-diol, 4-(((2-(4-hydroxyphenyl)ethyl)amino)methyl)benzene-1,2-diol, NCIOpen2_004541, SCHEMBL5066630, CHEMBL3359303, AKOS010487570, Q27149708, 4-(([2-(4-Hydroxyphenyl)ethyl]amino)methyl)-1,2-benzenediol # |
|---|---|
| Topological Polar Surface Area | 72.7 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 254.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23219, P35354, Q04206 |
| Iupac Name | 4-[[2-(4-hydroxyphenyl)ethylamino]methyl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H17NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJYUDTAJVLORNV-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.257 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.778 |
| Compound Name | Norbelladine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 259.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 259.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 259.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9584594210526314 |
| Inchi | InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2 |
| Smiles | C1=CC(=CC=C1CCNCC2=CC(=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leucojum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all