6-methoxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one
PubChem CID: 6325047
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| Compound Synonyms | 6-methoxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one, 13255-08-8, 3,3-Dimethyl-6-methoxy-3H-pyrano[2,3-c]acridine-7(12H)-one, N-desmethylacronycine, des-N-methylacronycine, CHEMBL454827, NEYQKEUFRBPEJP-UHFFFAOYSA-N, 6-methoxy-3,3-dimethyl-3,12-dihydro-7h-pyrano[2,3-c]acridin-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | COcccOCC)C)C=Cc6cc%10c=O)cc[nH]6)cccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3CCCOC3CCC12 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methoxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H17NO3 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEYQKEUFRBPEJP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.16 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.312 |
| Synonyms | de-n-methyl-acronycine, de-n-methylacronycine, des-n-methylacronycine |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cOC, c[nH]c |
| Compound Name | 6-methoxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 307.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 307.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 307.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.336698582608697 |
| Inchi | InChI=1S/C19H17NO3/c1-19(2)9-8-12-14(23-19)10-15(22-3)16-17(12)20-13-7-5-4-6-11(13)18(16)21/h4-10H,1-3H3,(H,20,21) |
| Smiles | CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Mauritiana (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Glycosmis Pentaphylla (Plant) Rel Props:Reference:ISBN:9788172360818 - 5. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all