Arborine
PubChem CID: 63123
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Arborine, 6873-15-0, Glycosine, 2-Benzyl-1-methylquinazolin-4(1H)-one, Arborin, Glycosin, 2-benzyl-1-methylquinazolin-4-one, D5JUH3HNWF, UNII-D5JUH3HNWF, 2-benzyl-1-methylquinazol-4-one, GLYCOSINE [MI], 2-benzyl-1-methyl-1,4-dihydroquinazolin-4-one, 1-Methyl-2-(phenylmethyl)-4(1H)-quinazolinone, NSC 127745, NSC-127745, 4(1H)-Quinazolinone, 2-benzyl-1-methyl-, MLS002919960, CHEBI:2803, 2-BENZYL-1-METHYL-QUINAZOLIN-4-ONE, DTXSID10218856, 4(1H)-Quinazolinone, 1-methyl-2-(phenylmethyl)-, 2-Benzyl-1-methyl-4(1H)-Quinazolinone, Arborin, Glycosin, Glycosine, CHEMBL448122, SCHEMBL1150473, DTXCID60141347, GAA87315, HY-N7004, NSC127745, AKOS024258266, MS-23544, SMR001797559, 1-Methyl-2-(phenylmethyl)quinazolin-4-one, DB-202799, CS-0101513, NS00094628, G14359, 4(1H)-Quinazolinone, 2-benzyl-1-methyl- (8CI), Q27105821, 4(1H)-Quinazolinone, 1-methyl-2-(phenylmethyl)- (9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(CC2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | O=cncCcccccc6)))))))ncc6cccc6))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1NC(CC2CCCCC2)NC2CCCCC12 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-benzyl-1-methylquinazolin-4-one |
| Prediction Hob | 1.0 |
| Class | Diazanaphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzodiazines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14N2O |
| Scaffold Graph Node Bond Level | O=c1nc(Cc2ccccc2)[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVPZRKIQCKKYNE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -2.522 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.142 |
| Synonyms | Glycosine, 1-Methyl-2-(phenylmethyl)-4(1H)-quinazolinone, 2-Benzyl-1-methyl-4(1H)-quinazolinone, 4(1H)-Quinazolinone, 1-methyl-2-(phenylmethyl)- (9ci), 4(1H)-Quinazolinone, 2-benzyl-1-methyl- (8ci), Arborin, 2-benzyl-methyl-quinazon-4-one(arborine/glycosine), arborine, glycosine |
| Esol Class | Soluble |
| Functional Groups | c=O, cn(c)C, cnc |
| Compound Name | Arborine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.111 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 250.29 |
| 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 | -4.503824094736842 |
| Inchi | InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3 |
| Smiles | CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Quinazolines |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Singueana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Daphne Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Mauritiana (Plant) Rel Props:Reference:ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Glycosmis Pentaphylla (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172360818; ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Strychnos Potatorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tabernaemontana Dichotoma (Plant) Rel Props:Reference:ISBN:9789327275590 - 8. Outgoing r'ship
FOUND_INto/from Vitellaria Paradoxa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:ISBN:9788172360818