Lonchocarpin
PubChem CID: 6283743
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| Compound Synonyms | lonchocarpin, Lonchocarpine, 31501-55-0, (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one, 2-Propen-1-one, 1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-phenyl-, (E)-, DTXSID60185403, (E)-1-(5-Hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-phenyl-2-propen-1-one, (2E)-1-(5-Hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-phenyl-2-propen-1-one, CHEMBL457644, DTXCID30107894, CHEBI:187208, 1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-phenylprop-2-en-1-one, LMPK12120012, AKOS040735087, NCGC00187466-01, NCGC00187466-02, (E)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-phenylprop-2-en-1-one, NCGC00187466-03!(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC2CCCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | O=Ccccccc6O))C=CCO6)C)C)))))))))/C=C/cccccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC2OCCCC2C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P84022, Q9NUW8, Q64669, n.a. |
| Iupac Name | (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEXPKLJRGIWQBF-CSKARUKUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -4.767 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.044 |
| Synonyms | lonchocarpin |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cC=CC, cO, cOC |
| Compound Name | Lonchocarpin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 306.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.957825156521738 |
| Inchi | InChI=1S/C20H18O3/c1-20(2)13-12-16-18(23-20)11-9-15(19(16)22)17(21)10-8-14-6-4-3-5-7-14/h3-13,22H,1-2H3/b10-8+ |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=CC=C3)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Floridana (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scorzoneroides Autumnalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all