Spiro(7H-indeno(4,5-d)-1,3-dioxole-7,1'(2'H)-isoquinolin)-8(6H)-one,7'-(beta-D-glucopyranosyloxy)-3',4'-dihydro-6'-methoxy-2'-methyl-, (2'S)-
PubChem CID: 156800
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| Compound Synonyms | 75969-88-9, Spiro(7H-indeno(4,5-d)-1,3-dioxole-7,1'(2'H)-isoquinolin)-8(6H)-one,7'-(beta-D-glucopyranosyloxy)-3',4'-dihydro-6'-methoxy-2'-methyl-, (2'S)-, Parviflorine, DTXSID00226869 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2C(CCC3CCCC32)CC12CCCC1CCC(CC3CCCCC3)CC12 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6OC))))CCN[C@@]6CccC5=O))cOCOc5cc9)))))))))))C)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1C2C(CCC3OCOC32)CC12NCCC1CCC(OC3CCCCO3)CC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S)-6-methoxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H29NO10 |
| Scaffold Graph Node Bond Level | O=C1c2c(ccc3c2OCO3)CC12NCCc1ccc(OC3CCCCO3)cc12 |
| Inchi Key | IFLZXNCKAOBSFX-HNYHEDDASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | parviflorine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c1cOCO1, cC(C)=O, cOC, cO[C@@H](C)OC |
| Compound Name | Spiro(7H-indeno(4,5-d)-1,3-dioxole-7,1'(2'H)-isoquinolin)-8(6H)-one,7'-(beta-D-glucopyranosyloxy)-3',4'-dihydro-6'-methoxy-2'-methyl-, (2'S)- |
| Exact Mass | 515.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 515.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 515.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H29NO10/c1-27-6-5-12-7-16(33-2)17(36-25-22(31)21(30)20(29)18(10-28)37-25)8-14(12)26(27)9-13-3-4-15-23(35-11-34-15)19(13)24(26)32/h3-4,7-8,18,20-22,25,28-31H,5-6,9-11H2,1-2H3/t18-,20-,21+,22-,25-,26+/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Fumaria Parviflora (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172363130