Arborinine
PubChem CID: 5281832
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| Compound Synonyms | Arborinine, 5489-57-6, Arborinin, Arbornine, 1-hydroxy-2,3-dimethoxy-10-methylacridin-9-one, 9-Acridanone, 1-hydroxy-2,3-dimethoxy-10-methyl-, 16XG8UE639, 9(10H)-Acridinone, 1-hydroxy-2,3-dimethoxy-10-methyl-, NSC 94650, NSC-94650, NSC 681020, NSC-681020, 1-Hydroxy-2,3-dimethoxy-10-methyl-9(10H)-acridinone, UNII-16XG8UE639, CHEBI:2804, CHEMBL349609, 1-Hydroxy-2,3-dimethoxy-10-methylacridone, DTXSID60203378, 1-Hydroxy-2,3-dimethoxy-10-methylacridan-9-one, NSC681020, 1-Hydroxy-2,3-dimethoxy-10-methylacridin-9(10H)-one, 1-HYDROXY-2,3-DIMETHOXY-10-METHYL-9,10-DIHYDROACRIDIN-9-ONE, 1-Hydroxy-2,3-dimethoxy-10-methyl-9-Acridanone, SCHEMBL1663913, 1-Hydroxy-2,3-dimethoxy-10-methyl-10H-acridin-9-one, 9(10H)-acridinone,1-hydroxy-2,3-dimethoxy-10-methyl-, DTXCID60125869, NSC94650, BDBM50049390, 9-Acridanone,3-dimethoxy-10-methyl-, AKOS040761369, 1-hydroxy-2,3-dimethoxy-N-methylacridone, XA163699, DS-009297, HY-128912, 9(10H)-Acridinone,3-dimethoxy-10-methyl-, CS-0102112, NS00094756, 1-hydroxy-2,3-dimethoxy-10-methyl-9-acridone, 1-hydroxy-2,3-dimethoxy-10-methyl-acridin-9-one, AK-693/40962737, Q27105822, 9-Acridanone, 1-hydroxy-2,3-dimethoxy-10-methyl- (8CI), 9-Acridanone, 1-hydroxy-2,3-dimethoxy-10-methyl-(8CI), 9(10H)-Acridinone, 1-hydroxy-2,3-dimethoxy-10-methyl-(9CI), 9(10H)-Acridinone, 1-hydroxy-2,3-dimethoxy-10-methyl- (9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | COcccccc6OC)))O))c=O)ccn6C))cccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2CCCCC21 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25099, P30543, P0DMS8, n.a. |
| Iupac Name | 1-hydroxy-2,3-dimethoxy-10-methylacridin-9-one |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H15NO4 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATBZZQPALSPNMF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.559 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.217 |
| Synonyms | 1-Hydroxy-2,3-dimethoxy-10-methyl-9(10H)-acridinone, 1-Hydroxy-2,3-dimethoxy-10-methyl-9-acridanone, 9(10H)-Acridinone, 1-hydroxy-2,3-dimethoxy-10-methyl- (9ci), 9-Acridanone, 1-hydroxy-2,3-dimethoxy-10-methyl- (8ci), Arborinin, Arbornine, 2,3-dimethoxy-1-hydroxy-10-methylacridone(arborinine), arborinine |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, cn(c)C |
| Compound Name | Arborinine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 285.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 285.29 |
| 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 | -4.672887133333333 |
| Inchi | InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3 |
| Smiles | CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acridones |
| 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:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Mauritiana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Glycosmis Pentaphylla (Plant) Rel Props:Reference:ISBN:9788172360818 - 5. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Strychnos Potatorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Tabernaemontana Dichotoma (Plant) Rel Props:Reference:ISBN:9789327275590 - 9. Outgoing r'ship
FOUND_INto/from Vitellaria Paradoxa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all