Siamine
PubChem CID: 5359163
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| Compound Synonyms | Siamine, 60352-12-7, O0P6RV2UTU, 6,8-dihydroxy-3-methyl-2H-isoquinolin-1-one, UNII-O0P6RV2UTU, NSC 299206, NSC-299206, DTXSID40209116, 1(2H)-Isoquinolinone, 6,8-dihydroxy-3-methyl-, 6,8-DIHYDROXY-3-METHYL-1(2H)-ISOQUINOLINONE, NSC299206, SCHEMBL4955161, DTXCID60131607, DS-005828 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | OcccO)ccc6)cc[nH]c6=O)))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | OC1NCCC2CCCCC21 |
| Classyfire Subclass | Isoquinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 287.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8-dihydroxy-3-methyl-2H-isoquinolin-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H9NO3 |
| Scaffold Graph Node Bond Level | O=c1[nH]ccc2ccccc12 |
| Inchi Key | RDYSDCWZHHUGIB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | siamine |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, c[nH]c |
| Compound Name | Siamine |
| Exact Mass | 191.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 191.058 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 191.18 |
| 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/C10H9NO3/c1-5-2-6-3-7(12)4-8(13)9(6)10(14)11-5/h2-4,12-13H,1H3,(H,11,14) |
| Smiles | CC1=CC2=CC(=CC(=C2C(=O)N1)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Reference:ISBN:9788185042114