Manske alkaloid F 38
PubChem CID: 632772
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Manske alkaloid F 38, Fumarofine, 1,3-Dioxolo[4,5]indeno[2,1-a][3]benzazepin-13(5bH)-one, 6,7,8,12b-tetrahydro-11,12b-dihydroxy-10-methoxy-6-methyl-, cis-(+)-, Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8(6H)-one,3',4'-dihydro-6,7'-dihydroxy-6'-methoxy-2'-methyl-, cis-(+)-, 11,12b-Dihydroxy-10-methoxy-6-methyl-6,7,8,12b-tetrahydro[1,3]dioxolo[4',5':4,5]indeno[2,1-a][3]benzazepin-13(5bh)-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2C3CCCCC3CCCC2C2CCC3CCCC3C12 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccCCNCCc7cc%11O))))O)C=O)cc5cccc6OCO5))))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzazepines |
| Scaffold Graph Node Level | OC1C2C3CCCCC3CCNC2C2CCC3OCOC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12,15-dihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.02,10.05,9.013,18]henicosa-2(10),3,5(9),13,15,17-hexaen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO6 |
| Scaffold Graph Node Bond Level | O=C1c2c(ccc3c2OCO3)C2NCCc3ccccc3C12 |
| Inchi Key | BJGPRDJBNLOGMI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | fumarofine, fumarostelline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c1cOCO1, cC(C)=O, cO, cOC |
| Compound Name | Manske alkaloid F 38 |
| Exact Mass | 369.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| 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/C20H19NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(24)18(21)11-3-4-14-17(27-9-26-14)16(11)19(20)23/h3-4,7-8,18,22,24H,5-6,9H2,1-2H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C3(C1C4=C(C3=O)C5=C(C=C4)OCO5)O)O)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:https://doi.org/10.2174/0929867033456729