Nitrotyrasanguinarine
PubChem CID: 180206
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| Compound Synonyms | 123787-75-7, Nitrotyrasanguinarine, DTXSID90924600, 4-[2-(13-Methyl-13,14-dihydro-2H,10H-[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-14-yl)-2-nitroethyl]phenol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CC3C4CC5CCCC5CC4CCC3C3CCC4CCCC4C23)CC1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | Occcccc6))CCCccOCOc5ccc9-ccN%13C))cccOCOc5cc9cc%13)))))))))))))))))))))))[N+]=O)[O-] |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | C1CCC(CCC2NC3C4CC5OCOC5CC4CCC3C3CCC4OCOC4C23)CC1 |
| Classyfire Subclass | Dihydrobenzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)-2-nitroethyl]phenol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H22N2O7 |
| Scaffold Graph Node Bond Level | c1ccc(CCC2Nc3c(ccc4cc5c(cc34)OCO5)-c3ccc4c(c32)OCO4)cc1 |
| Inchi Key | RKBDQFXCPXWLKG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | nitrotyrasanguinarine |
| Esol Class | Poorly soluble |
| Functional Groups | C[N+](=O)[O-], c1cOCO1, cN(C)C, cO |
| Compound Name | Nitrotyrasanguinarine |
| Exact Mass | 498.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.143 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H22N2O7/c1-29-26-19(7-4-16-11-23-24(12-20(16)26)36-13-35-23)18-8-9-22-28(37-14-34-22)25(18)27(29)21(30(32)33)10-15-2-5-17(31)6-3-15/h2-9,11-12,21,27,31H,10,13-14H2,1H3 |
| Smiles | CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)C(CC7=CC=C(C=C7)O)[N+](=O)[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 Hypecoum Pendulum (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Hypecoum Procumbens (Plant) Rel Props:Reference:ISBN:9788185042138