Coixol
PubChem CID: 10772
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| Compound Synonyms | Coixol, 532-91-2, 6-Methoxy-2-benzoxazolinone, 6-METHOXYBENZO[D]OXAZOL-2(3H)-ONE, 6-Methoxybenzoxazolinone, MBOA, 6-methoxy-3H-1,3-benzoxazol-2-one, 6-MBOA, 2(3H)-Benzoxazolone, 6-methoxy-, 2-BENZOXAZOLINONE, 6-METHOXY-, 6-Methoxy-2(3H)-benzoxazolone, 6-Methoxy-1,3-benzoxazol-2(3H)-one, 6-methoxy-3H-benzooxazol-2-one, 6-methoxybenzoxazolin-2(3h)-one, 6-methoxy-benzoxazolin-2(3h)-one, 6-Methoxy-2-benzoxazolinone, 6-MBOA, AI3-30619, MFCD00051726, SCHEMBL912220, 6-methoxy-2-hydroxybenzoxazole, CHEMBL454809, 6-methoxy-3h-benzoxazol-2-one, DTXSID30201260, CHEBI:173101, CHEBI:195240, 6-Methoxy-2-benzoxazolinone, MBOA, HMS3886J20, 6-Methoxy-2-benzoxazolinone, 8CI, HY-N0936, 6-Methoxy-2-benzoxazolinone, 97%, s9253, AKOS005206944, AKOS015889593, CCG-266317, CS-5296, 6-methoxy-1,3-benzoxazolin-2(3H)-one, AC-35005, AS-55894, DA-52016, 6-Methoxy-1,3-benzoxazol-2(3H)-one #, 1ST162186, 2(3H)-Benzoxazolone, 6-methoxy- (9CI) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Deep Smiles | COcccccc6)oc=O)[nH]5 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzoxazoles |
| Description | Isolated from roots of Coix lacryma jobi (Job's tears) and from seedlings of wheat, corn and rye. 6-Methoxy-2(3H)-benzoxazolone is found in many foods, some of which are cereals and cereal products, corn, alcoholic beverages, and coffee and coffee products. |
| Scaffold Graph Node Level | OC1NC2CCCCC2O1 |
| Classyfire Subclass | Benzoxazolones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-methoxy-3H-1,3-benzoxazol-2-one |
| Prediction Hob | 1.0 |
| Class | Benzoxazoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoxazolones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H7NO3 |
| Scaffold Graph Node Bond Level | O=c1[nH]c2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKMCJLMBVKHUMS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -1.998 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.609 |
| Synonyms | 2(3H)-Benzoxazolone, 6-methoxy- (9CI), 6-MBOA, 6-Methoxy-1,3-benzoxazol-2(3H)-one, 6-METHOXY-2-benzoxazolinone, 6-Methoxy-2-benzoxazolinone, 8CI, 6-Methoxy-3H-benzooxazol-2-one, 6-Methoxy-benzoxazolin-2(3H)-one, 6-Methoxybenzoxazolin-2(3H)-one, 6-Methoxybenzoxazolinone, Coixol, MBOA, 6-Methoxy-2-benzoxazolinone, 2(3H)-Benzoxazolone, 6-methoxy- (9ci), 6-Methoxy-2-benzoxazolinone, 8ci, 6-methoxy-2(3h)-benzoxazolone, 6-methoxy-2-benzoxazolinone, 6-methoxybenzoxazolinone, coixol |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, c[nH]c, coc |
| Compound Name | Coixol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 165.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 165.043 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 165.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6948175999999995 |
| Inchi | InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10) |
| Smiles | COC1=CC2=C(C=C1)NC(=O)O2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoxazolones |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Coix Lacryma-Jobi (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phragmites Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all