12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
PubChem CID: 15109283
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCC3C4CC(CC5CCCCC5)CCC4C1C23 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6)cccncc6n9c=O)cc6))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Indolonaphthyridine alkaloids |
| Scaffold Graph Node Level | OC1CCC2NCCC3C4CC(OC5CCCCO5)CCC4N1C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18N2O7 |
| Scaffold Graph Node Bond Level | O=c1ccc2nccc3c4cc(OC5CCCCO5)ccc4n1c23 |
| Inchi Key | MZSAQIYKZGAUDD-LWUBGYQZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | aervoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO[C@@H](C)OC, cn(c)c, cnc |
| Compound Name | 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| Exact Mass | 398.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.111 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 398.4 |
| 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/C20H18N2O7/c23-8-14-17(25)18(26)19(27)20(29-14)28-9-1-3-13-11(7-9)10-5-6-21-12-2-4-15(24)22(13)16(10)12/h1-7,14,17-20,23,25-27H,8H2/t14-,17-,18+,19-,20-/m1/s1 |
| Smiles | C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=C5N2C(=O)C=CC5=NC=C4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aerva Lanata (Plant) Rel Props:Reference:ISBN:9788185042145