(10S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol
PubChem CID: 101316777
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CCCCC21CCC3 |
| Np Classifier Class | Hasubanan alkaloids |
| Deep Smiles | COC=COC))[C@]CCC6O)))CCN5C))))ccCC6))cccc6O))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Hasubanan alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CCCCC21CCN3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H27NO5 |
| Scaffold Graph Node Bond Level | C1=CC23CCc4ccccc4C2(CC1)CCN3 |
| Inchi Key | LZOBTQFAAZQLPU-KJXRMHRDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | hernandolinol |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)=C(C)OC, cO, cOC |
| Compound Name | (10S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol |
| Exact Mass | 361.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 361.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 361.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H27NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,13,22-23H,7-11H2,1-4H3/t13?,19?,20-/m1/s1 |
| Smiles | CN1CCC23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C(=C(C(C3)O)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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FOUND_INto/from Stephania Japonica (Plant) Rel Props:Reference:ISBN:9788172363130