Gravacridonediol methyl ether
PubChem CID: 5317837
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| Compound Synonyms | Gravacridonediol methyl ether, Gravacridondiolmonomethyl ether, CHEMBL560820, CHEBI:169842, DTXSID701115396, 37551-76-1, 1,11-Dihydro-5-hydroxy-2-(1-hydroxy-2-methoxy-1-methylethyl)-11-methylfuro[2,3-c]acridin-6(2H)-one, 5-hydroxy-2-(2-hydroxy-1-methoxypropan-2-yl)-11-methyl-1,2-dihydrouro[2,3-c]acridin-6-one, 5-hydroxy-2-(2-hydroxy-1-methoxypropan-2-yl)-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCC3CCC12 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | COCCCOccC5)cccc6)O))c=O)ccn6C))cccc6)))))))))))))O)C |
| 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 | 556.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(2-hydroxy-1-methoxypropan-2-yl)-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-one |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2c3c(ccc12)OCC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YYTVGIBSAJVHGD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.35 |
| Logs | -4.242 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.337 |
| Synonyms | gravacridonediol monomethyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, cn(c)C |
| Compound Name | Gravacridonediol methyl ether |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 355.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.663079538461539 |
| Inchi | InChI=1S/C20H21NO5/c1-20(24,10-25-3)16-8-12-15(26-16)9-14(22)17-18(12)21(2)13-7-5-4-6-11(13)19(17)23/h4-7,9,16,22,24H,8,10H2,1-3H3 |
| Smiles | CC(COC)(C1CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O)O |
| Nring | 4.0 |
| 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 Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all