Citracridone I
PubChem CID: 5487591
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | citracridone I, Citracridone-I, Citra-I, 81525-61-3, A6PVJ9XP6K, 6,10-dihydroxy-11-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one, DTXSID40231179, 11-METHOXY-3,3,12-TRIMETHYL-6,10-BIS(OXIDANYL)PYRANO(2,3-C)ACRIDIN-7-ONE, 7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6,10-dihydroxy-11-methoxy-3,3,12-trimethyl-, 3,12-DIHYDRO-6,10-DIHYDROXY-11-METHOXY-3,3,12-TRIMETHYL-7H-PYRANO(2,3-C)ACRIDIN-7-ONE, 7,11-DIHYDROXY-6-METHOXY-2,2,5-TRIMETHYL-5,10-DIHYDRO-2H-1-OXA-5-AZATETRAPHEN-10-ONE, 6,10-dihydroxy-11-methoxy-3,3,12-trimethylpyrano(2,3-c)acridin-7-one, 7H-Pyrano[2,3-c]acridin-7-one, 3,12-dihydro-6,10-dihydroxy-11-methoxy-3,3,12-trimethyl-, UNII-A6PVJ9XP6K, CHEMBL451706, DTXCID90153670, CHEBI:174755, 6,10-dihydroxy-11-methoxy-3,3,12-trimethyl-pyrano[2,3-c]acridin-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | COccO)cccc6nC)ccc6=O))cO)ccc6C=CCO6)C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from the root bark of Citrus sinensis variety brasiliensis (navel orange). Citracridone I is found in sweet orange and citrus. |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3CCCOC3CCC12 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,10-dihydroxy-11-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIDVBISMWJGFOF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Citra-I, Citracridone I, Citracridone-I, citracridone i |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, cn(c)C |
| Compound Name | Citracridone I |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 353.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 353.4 |
| 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 | -5.444080338461539 |
| Inchi | InChI=1S/C20H19NO5/c1-20(2)8-7-10-14(26-20)9-13(23)15-16(10)21(3)17-11(18(15)24)5-6-12(22)19(17)25-4/h5-9,22-23H,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC(=C4OC)O)C)O)C |
| 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 Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all