Jusbetonin
PubChem CID: 21576272
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| Compound Synonyms | Jusbetonin, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(10H-indolo[3,2-b]quinolin-9-yloxy)oxane-3,4,5-triol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3C4CC5CCCCC5CC4CC23)CC1 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6[nH]cc5nccc6)cccc6)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCCC3C4NC5CCCCC5CC4NC23)OC1 |
| Classyfire Subclass | Indoloquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(10H-indolo[3,2-b]quinolin-9-yloxy)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20N2O6 |
| Scaffold Graph Node Bond Level | c1ccc2nc3c(cc2c1)[nH]c1c(OC2CCCCO2)cccc13 |
| Inchi Key | SRDJZKPJNJDIHB-CMWLGVBASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | jusbetonin |
| Esol Class | Soluble |
| Functional Groups | CO, cO[C@@H](C)OC, c[nH]c, cnc |
| Compound Name | Jusbetonin |
| Exact Mass | 396.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.132 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20N2O6/c24-9-15-18(25)19(26)20(27)21(29-15)28-14-7-3-5-11-16-13(23-17(11)14)8-10-4-1-2-6-12(10)22-16/h1-8,15,18-21,23-27H,9H2/t15-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C=C3C(=N2)C4=C(N3)C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Betonica (Plant) Rel Props:Reference:ISBN:9770972795006