Isomaculosidine
PubChem CID: 3083609
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| Compound Synonyms | Isomaculosidine, 518-96-7, 6,8-dimethoxy-9-methylfuro[2,3-b]quinolin-4-one, Furo(2,3-b)quinolin-4(9H)-one, 6,8-dimethoxy-9-methyl-, DTXSID00199741, HY-N3473, AKOS032949112, DA-74567, CS-0024330, B2703-477607 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCC21 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | COcccOC))ccc6nC)ccc6=O))cco5 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2OCCC21 |
| Classyfire Subclass | Furanoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8-dimethoxy-9-methylfuro[2,3-b]quinolin-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H13NO4 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2occc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXHBKLQQNAGNJN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.162 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.543 |
| Synonyms | isomaculosidine |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, cn(c)C, coc |
| Compound Name | Isomaculosidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 259.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 259.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 259.26 |
| 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 | -4.020433989473684 |
| Inchi | InChI=1S/C14H13NO4/c1-15-12-10(6-8(17-2)7-11(12)18-3)13(16)9-4-5-19-14(9)15/h4-7H,1-3H3 |
| Smiles | CN1C2=C(C=C(C=C2OC)OC)C(=O)C3=C1OC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Albus (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all