6alpha-Hydroxyphaseollin
PubChem CID: 131751081
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| Compound Synonyms | 6alpha-Hydroxyphaseollin, CHEBI:191750, 3,3-Dimethyl-3H,7H-furo[3,2-c:5,4-f']bis[1]benzopyran-6b,10(12bH)-diol, 9CI, 6,6-dimethyl-5,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,7,9,14(19),15,17-heptaene-1,17-diol |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Description | Phytoalexin from soybeans (Glycine max) infected by Phytophthora species 6alpha-Hydroxyphaseollin is found in many foods, some of which are green bean, soy bean, pulses, and common bean. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 6,6-dimethyl-5,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,7,9,14(19),15,17-heptaene-1,17-diol |
| Nih Violation | False |
| Class | Isoflavonoids |
| Xlogp | 2.5 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Furanoisoflavonoids |
| Molecular Formula | C20H18O5 |
| Inchi Key | KVUZVBGGLCNPQI-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3,3-Dimethyl-3H,7H-furo[3,2-c:5,4-f']bis[1]benzopyran-6b,10(12bH)-diol, 9CI, 6a-Hydroxyphaseolin, Hydroxyphaseolin, 6a-Hydroxyphaseollin, 6Α-hydroxyphaseollin, 3,3-Dimethyl-3H,7H-furo[3,2-c:5,4-f']bis[1]benzopyran-6b,10(12BH)-diol, 9ci |
| Substituent Name | Furanoisoflavonoid skeleton, Coumaronochromone, Pterocarpan, Isoflavanol, Isoflavan, 2,2-dimethyl-1-benzopyran, 1-benzopyran, Benzopyran, Chromane, Benzofuran, Alkyl aryl ether, Benzenoid, Tertiary alcohol, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | 6alpha-Hydroxyphaseollin |
| Kingdom | Organic compounds |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| 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/C20H18O5/c1-19(2)6-5-11-7-17-14(9-15(11)25-19)20(22)10-23-16-8-12(21)3-4-13(16)18(20)24-17/h3-9,18,21-22H,10H2,1-2H3 |
| Smiles | CC1(C=CC2=CC3=C(C=C2O1)C4(COC5=C(C4O3)C=CC(=C5)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Pterocarpans |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all