Govanine
PubChem CID: 185942
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| Compound Synonyms | Govanine, 59444-66-5, (13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol, (-)-Govanine, (13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinolin-2-ol, DTXSID40974852, 3,10,11-Trimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolin-2-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Protoberberine alkaloids |
| Deep Smiles | COcccCCN[C@H]c6cc%10O))))CccC6)cccc6)OC)))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CCCCC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H23NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1c3ccccc3CCN1C2 |
| Inchi Key | YCBKBUUDECGKKX-INIZCTEOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | govanine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | Govanine |
| Exact Mass | 341.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 341.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H23NO4/c1-23-18-7-12-4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(21)15(12)10-17(18)22/h7-10,16,22H,4-6,11H2,1-3H3/t16-/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Govaniana (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114