Diboa
PubChem CID: 28495
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| Compound Synonyms | DIBOA, 17359-54-5, 2,4-Dihydroxy-1,4-benzoxazin-3-one, 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one, 2,4-Dihydroxy-1,4-benzoxazinone, 2H-1,4-BENZOXAZIN-3(4H)-ONE, 2,4-DIHYDROXY-, BRN 1077308, UNII-4J4378V66G, CHEBI:63558, 2,4-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one, (+/-)-DIBOA, DTXSID90938409, 2,4-Dihydroxy-2H-benzo[b][1,4]oxazin-3(4H)-one, 4J4378V66G, (+/-)-2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one, (+/-)-DIBOA, 2,4-Dihydroxy-1,4-benzoxazin-3-one, 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one, DIBOA cpd, SCHEMBL914002, CHEMBL483002, DTXCID70882870, AKOS024385513, BD180701, DB-064914, 2,4-Dihydroxy-1,4-benzoxanzin-3(4H)-one, G61929, EN300-5268251, Q27132689, Z1486012699 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Deep Smiles | O=CCO)OccN6O))cccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzoxazines |
| Description | Isolated from seedlings of rye and sweet corn (Zea mays). 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one is found in cereals and cereal products and fats and oils. |
| Scaffold Graph Node Level | OC1COC2CCCCC2N1 |
| Classyfire Subclass | Benzoxazinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 220.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dihydroxy-1,4-benzoxazin-3-one |
| Prediction Hob | 1.0 |
| Class | Benzoxazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoxazinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H7NO4 |
| Scaffold Graph Node Bond Level | O=C1COc2ccccc2N1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COVOPZQGJGUPEY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -1.097 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | -0.003 |
| Synonyms | 2,4-Dihydroxy-1,4-benzoxanzin-3(4H)-one, 2,4-Dihydroxy-1,4-benzoxazin-3-one, 2,4-Dihydroxy-1,4-benzoxazinone, 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one, 2H-1,4-Benzoxazin-3(4H)-one, 2,4-dihydroxy-, DIBOA, DIBOA CPD, 2,4-dihydroxy-1,4-benzoxazin-3-one, 24-dihydroxy-14-benzoxazin-3-one |
| Substituent Name | Benzoxazinone, Benzomorpholine, Benzenoid, Oxazinane, Hydroxamic acid, Hemiacetal, Carboxamide group, Oxacycle, Azacycle, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Very soluble |
| Functional Groups | O=C1C(O)OccN1O |
| Compound Name | Diboa |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 181.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 181.038 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 181.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.3109498615384618 |
| Inchi | InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H |
| Smiles | C1=CC=C2C(=C1)N(C(=O)C(O2)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoxazinones |
- 1. Outgoing r'ship
FOUND_INto/from Acanthus Ilicifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Consolida Orientalis (Plant) Rel Props:Reference:ISBN:9788172362133 - 3. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11976964