Isopteleine
PubChem CID: 776150
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| Compound Synonyms | Isopteleine, 2181-84-2, 6-methoxy-9-methylfuro[2,3-b]quinolin-4-one, Isopteleine (6-Methoxyisodictamnine), Oprea1_399958, Oprea1_618266, HMS1648C10, HMS3561J11, CAA18184, AKOS025211110, CS-0024305, AG-690/11314087, AJ-738/21161013 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCC21 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | COcccccc6)c=O)ccn6C))occ5 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2OCCC21 |
| Classyfire Subclass | Furanoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methoxy-9-methylfuro[2,3-b]quinolin-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H11NO3 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2occc12 |
| Inchi Key | XKTZVOMYVJKQTH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isopteleine |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, cn(c)C, coc |
| Compound Name | Isopteleine |
| Exact Mass | 229.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 229.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 229.23 |
| 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 |
| Inchi | InChI=1S/C13H11NO3/c1-14-11-4-3-8(16-2)7-10(11)12(15)9-5-6-17-13(9)14/h3-7H,1-2H3 |
| Smiles | CN1C2=C(C=C(C=C2)OC)C(=O)C3=C1OC=C3 |
| 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 Dictamnus Albus (Plant) Rel Props:Reference:ISBN:9788172360481