Gravacridonetriol
PubChem CID: 21586648
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Gravacridonetriol, 2-[1,2-Dihydroxy-1-(hydroxymethyl)ethyl]-1,11-dihydro-5-hydroxy-11-methylfuro[2,3-c]acridin-6(2H)-one, Gravacridontriol, 59086-94-1, CHEMBL556882, CHEBI:169444, DTXSID101113047, 5-hydroxy-11-methyl-2-(1,2,3-trihydroxypropan-2-yl)-1,2-dihydrouro[2,3-c]acridin-6-one, 5-hydroxy-11-methyl-2-(1,2,3-trihydroxypropan-2-yl)-1H,2H,6H,11H-furo[2,3-c]acridin-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCC3CCC12 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | OCCCOccC5)cccc6)O))c=O)ccn6C))cccc6)))))))))))))CO))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3CCOC3CCC12 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-11-methyl-2-(1,2,3-trihydroxypropan-2-yl)-1,2-dihydrofuro[2,3-c]acridin-6-one |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H19NO6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2c3c(ccc12)OCC3 |
| Inchi Key | GJDBWKOONRHBIM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 2-[1,2-Dihydroxy-1-(hydroxymethyl)ethyl]-1,11-dihydro-5-hydroxy-11-methylfuro[2,3-c]acridin-6(2H)-one, gravacridonetriol, gravacridontriol |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cn(c)C |
| Compound Name | Gravacridonetriol |
| Kingdom | Organic compounds |
| Exact Mass | 357.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 357.4 |
| 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 |
| Inchi | InChI=1S/C19H19NO6/c1-20-12-5-3-2-4-10(12)18(24)16-13(23)7-14-11(17(16)20)6-15(26-14)19(25,8-21)9-22/h2-5,7,15,21-23,25H,6,8-9H2,1H3 |
| Smiles | CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C=C3O)OC(C4)C(CO)(CO)O |
| 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 Ruta Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15110689