Neodunol
PubChem CID: 44257431
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| Compound Synonyms | Neodunol, CHEBI:174666, LMPK12070007, 6a,11a-Dihydro-6H-benzofuro[3,2-c]furo[3,2-g][1]benzopyran-9-ol, 9CI, 7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C5CCCCC5CC4C3CC2C1 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | Occcccc6)OCC5COcc6ccccoc5c9 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Pachyrrhizus erosus (yam bean). Neodunol is found in jicama and pulses. |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1C3CC4CCOC4CC3OCC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-ol |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanoisoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H12O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1c3cc4ccoc4cc3OCC21 |
| Inchi Key | UUDOMPYHVUEXEE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 6a,11a-Dihydro-6H-benzofuro[3,2-c]furo[3,2-g][1]benzopyran-9-ol, 9CI, 6a,11a-Dihydro-6H-benzofuro[3,2-c]furo[3,2-g][1]benzopyran-9-ol, 9ci, neodunol |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC, coc |
| Compound Name | Neodunol |
| Kingdom | Organic compounds |
| Exact Mass | 280.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H12O4/c18-10-1-2-11-13-8-20-15-7-14-9(3-4-19-14)5-12(15)17(13)21-16(11)6-10/h1-7,13,17-18H,8H2 |
| Smiles | C1C2C(C3=C(O1)C=C4C(=C3)C=CO4)OC5=C2C=CC(=C5)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pterocarpans |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Calopogonium Mucunoides (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Pachyrrhizus Erosus (Plant) Rel Props:Source_db:fooddb_chem_all