CID 4484953
PubChem CID: 4484953
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| Compound Synonyms | Pisatin, SCHEMBL72620, 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-6a(12aH)-ol,3-methoxy-, (6aR,12aR)-, AKOS032948934, B0005-476517, (1S,12S)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10.0^{4,8.0^{13,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Description | Stress metabolite from Pisum sativum (pea) and Trifolium pratense (red clover). Pisatin is found in many foods, some of which are pulses, tea, common pea, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol |
| Nih Violation | False |
| Class | Isoflavonoids |
| Xlogp | 1.7 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Furanoisoflavonoids |
| Molecular Formula | C17H14O6 |
| Inchi Key | LZMRDTLRSDRUSU-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (+)-Pisatin, 6a-Hydroxy-3-methoxy-8,9-methylenedioxypterocarpan, Pisatin, (S,S)-Pisatin, Pisatin, (6as-cis)-isomer, Pisatin, (6ar-cis)-isomer, (-)-Pisatin |
| Compound Name | CID 4484953 |
| Kingdom | Organic compounds |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3 |
| Smiles | COC1=CC2=C(C=C1)C3C(CO2)(C4=CC5=C(C=C4O3)OCO5)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Pterocarpans |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all