Fumariline
PubChem CID: 159888
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| Compound Synonyms | Fumariline, Fumarilin, 20411-03-4, (+)-Fumariline, BRN 1093115, (7S)-6'-methylspiro[6H-cyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-one, Spiro(1,3-dioxolo(4,5-g)isoquinoline-5(6H),7'-(7H)indeno(4,5-d)(1-3)dioxol)-8'(6'H)-one, 7,8-dihydro-6-methyl-, (S)-, Spiro[1,3-dioxolo[4,5-g]isoquinoline-5(6H),7'-[7H]indeno[4,5-d][1,3]dioxol]-8'(6'H)-one, 7,8-dihydro-6-methyl-, (S)-, Spiro(1,3-dioxolo(4,5-g)isoquinoline-5(6H),7'-(7H)indeno(4,5-d)(1-3)dioxol)-8'(6'H)-one,7,8-dihydro-6-methyl-, (S)-, Spiro[1,3-dioxolo[4,5-g]isoquinoline-5(6H),7'-[7H]indeno[4,5-d][1,3]dioxol]-8'(6'H)-one, 7,8-dihydro-6-methyl-, (+)-, (7S)-6'-methylspiro(6H-cyclopenta(g)(1,3)benzodioxole-7,5'-7,8-dihydro-(1,3)dioxolo(4,5-g)isoquinoline)-8-one, Spiro(1,3-dioxolo(4,5-g)isoquinoline-5(6H),7'-(7H)indeno(4,5-d)(1,3)dioxol)-8'(6'H)-one, 7,8-dihydro-6-methyl-, (+)-, Spiro(1,3-dioxolo(4,5-g)isoquinoline-5(6H),7'-(7H)indeno(4,5-d)(1,3)dioxol)-8'(6'H)-one, 7,8-dihydro-6-methyl-, (S)-, DTXSID90942581, NS00094112, 6-Methyl-7,8-dihydro-2H,2'H,6H-spiro[1,3-dioxolo[4,5-g]isoquinoline-5,7'-indeno[4,5-d][1,3]dioxol]-8'(6'H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2C(CCC3CCCC32)CC12CCCC1CC3CCCC3CC12 |
| Np Classifier Class | Isoquinoline alkaloids, Protopine alkaloids |
| Deep Smiles | CNCCcc[C@]6CccC5=O))cOCOc5cc9)))))))))))cccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1C2C(CCC3OCOC32)CC12NCCC1CC3OCOC3CC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7S)-6'-methylspiro[6H-cyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H17NO5 |
| Scaffold Graph Node Bond Level | O=C1c2c(ccc3c2OCO3)CC12NCCc1cc3c(cc12)OCO3 |
| Inchi Key | GGQGUBWFVKJOER-FQEVSTJZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (+)-fumariline, fumariline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(C)=O |
| Compound Name | Fumariline |
| Exact Mass | 351.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 351.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H17NO5/c1-21-5-4-11-6-15-16(25-9-24-15)7-13(11)20(21)8-12-2-3-14-18(26-10-23-14)17(12)19(20)22/h2-3,6-7H,4-5,8-10H2,1H3/t20-/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C=C2[C@]14CC5=C(C4=O)C6=C(C=C5)OCO6)OCO3 |
| 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 Indica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/3763722 - 2. Outgoing r'ship
FOUND_INto/from Fumaria Officinalis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042114