Phaseolin
PubChem CID: 4063834
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| Compound Synonyms | CHEMBL5290636, Phaseolin fungicide, 17,17-Dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol, Phaseolin, Phaseolin (phytoalexin), SCHEMBL33735, DTXSID20871956, BDBM50615216, AO-166/21204002, 6b,12b-Dihydro-3,3-dimethyl-3H,7H-furo[3,2-c:5,4-f]bis[1]benzopyran-10-ol, 9CI, (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^{2,11.0^{5,10.0^{14,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol, 3,3-Dimethyl-6b,12b-dihydro-3H,7H-pyrano[2',3':6,7][1]benzofuro[3,2-c][1]benzopyran-10-ol |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Description | Isolated from Phaseolus vulgaris (kidney bean) and Vigna unguiculata. Phaseollin is found in many foods, some of which are yellow wax bean, soy bean, pulses, and cowpea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol |
| Nih Violation | False |
| Class | Isoflavonoids |
| Xlogp | 3.6 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Furanoisoflavonoids |
| Molecular Formula | C20H18O4 |
| Inchi Key | LWTDZKXXJRRKDG-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | (-)-Phaseollin, 6b,12b-Dihydro-3,3-dimethyl-3H,7H-furo[3,2-c:5,4-f]bis[1]benzopyran-10-ol, 9CI, Phaseolin, Phaseolin fungicide, 6b,12b-Dihydro-3,3-dimethyl-3H,7H-furo[3,2-c:5,4-F]bis[1]benzopyran-10-ol, 9ci |
| Compound Name | Phaseolin, Phaseolin (phytoalexin) |
| Kingdom | Organic compounds |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| 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/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)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 Coccineus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Source_db:fooddb_chem_all