Dihydroparfumidine
PubChem CID: 179411
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| Compound Synonyms | Dihydroparfumidine, (-)-Fumaricine, O-Methylfumarophycinol, 24181-77-9, Spiro(7H-indeno(4,5-d)-1,3-dioxole-7,1'(2'H)-isoquinolin)-8-ol, 3',4',6,8-tetrahydro-6',7'-dimethoxy-2'-methyl-, (7S-trans)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6OC))))CCNC6Ccc[C@@H]5O))cOCOc5cc9)))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8'S)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H23NO5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC21Cc2ccc3c(c2C1)OCO3 |
| Inchi Key | QDNMFIYGVRUVCE-BGERDNNASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (-)fumaricine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c1cOCO1, cOC |
| Compound Name | Dihydroparfumidine |
| Exact Mass | 369.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 369.4 |
| 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/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21?/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2C13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC |
| 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 Fumaria Officinalis (Plant) Rel Props:Reference:ISBN:9788185042114