Pongamol
PubChem CID: 689051
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| Compound Synonyms | 484-33-3, Lanceolatin C, 1,3-Propanedione, 1-(4-methoxy-5-benzofuranyl)-3-phenyl-, 8Y19QCY6I4, 1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione, UNII-8Y19QCY6I4, DTXSID50351019, EC 414-540-3, 1-(4-methoxybenzofuran-5-yl)-3-phenylpropane-1,3-dione, BIDD:ER0486, 1-(4-methoxy-5-benzofuranyl)-3-phenyl-1,3-propanedione, Lanceolatin C, starbld0009680, PONGAMOL [INCI], SCHEMBL900826, CHEMBL4285296, DTXCID50302086, XTLSKKJNOIMMBK-UHFFFAOYSA-N, 1-(4-Methoxy-benzofuran-5-yl)-3-phenyl-propane-1,3-dione, LMPK12120373, AKOS028111592, FP57651, HY-121811, CS-0083474, P2790, A1-00787, Q27271185, 1-(4-methoxy-5-benzofuranyl)-3-phenyl-1,3-propanedione, (Z)-3-hydroxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one, 610-422-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC(C)C1CCC2CCCC2C1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccccc6cco5)))))))C=O)CC=O)cccccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CC(O)C1CCC2OCCC2C1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04798, P10635, Q16678, P05177, P08684, P11712, P33261 |
| Iupac Name | 1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione |
| Class | Linear 1,3-diarylpropanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Chalcones and dihydrochalcones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O4 |
| Scaffold Graph Node Bond Level | O=C(CC(=O)c1ccc2occc2c1)c1ccccc1 |
| Inchi Key | XTLSKKJNOIMMBK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Pongamol, pongamol |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cOC, coc |
| Compound Name | Pongamol |
| Kingdom | Organic compounds |
| Exact Mass | 294.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3 |
| Smiles | COC1=C(C=CC2=C1C=CO2)C(=O)CC(=O)C3=CC=CC=C3 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Retro-dihydrochalcones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Peguensis (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788172363178 - 3. Outgoing r'ship
FOUND_INto/from Tephrosia Falciformis (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Tephrosia Vogelii (Plant) Rel Props:Reference:ISBN:9788185042114