5,7,8,15-Tetrahydro-4-hydroxy-3-methoxy-6-methyl[1,3]benzodioxolo[5,6-e][2]benzazecin-14(6H)-one
PubChem CID: 1275589
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| Compound Synonyms | HUNNEMANINE, 490-52-8, 5,7,8,15-Tetrahydro-4-hydroxy-3-methoxy-6-methyl[1,3]benzodioxolo[5,6-e][2]benzazecin-14(6H)-one, EINECS 207-711-7, 5,7,8,15-Tetrahydro-4-hydroxy-3-methoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one, 8-hydroxy-7-methoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one, Benzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-4-hydroxy-3-methoxy-6-methyl-, S9TC6BMK2V, Oprea1_819797, MEGxp0_001728, SCHEMBL3368057, ACon1_000791, DTXSID90197655, RSMSJQDBPYSXHH-UHFFFAOYSA-N, AKOS024281760, FH66061, NS00031848, BRD-K24867927-001-01-7, [1,3]Benzodioxolo[5,6-e][2]benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-4-hydroxy-3-methoxy-6-methyl-, 30334-59-9, 5,7,8,15-Tetrahydro-4-hydroxy-3-methoxy-6-methylbenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one, Benzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one, 5,7,8,15-tetrahydro-4-hydroxy-3-methoxy-6-methyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2CCCCC2CC3CCCC3CC12 |
| Np Classifier Class | Protopine alkaloids |
| Deep Smiles | COcccccc6O))CNC)CCccC=O)C%10))ccOCOc5c9 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Protopine alkaloids |
| Scaffold Graph Node Level | OC1CC2CCCCC2CNCCC2CC3OCOC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-7-methoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO5 |
| Scaffold Graph Node Bond Level | O=C1Cc2ccccc2CNCCc2cc3c(cc21)OCO3 |
| Inchi Key | RSMSJQDBPYSXHH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | hunnemanine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(C)=O, cO, cOC |
| Compound Name | 5,7,8,15-Tetrahydro-4-hydroxy-3-methoxy-6-methyl[1,3]benzodioxolo[5,6-e][2]benzazecin-14(6H)-one |
| Exact Mass | 355.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 355.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H21NO5/c1-21-6-5-13-8-18-19(26-11-25-18)9-14(13)16(22)7-12-3-4-17(24-2)20(23)15(12)10-21/h3-4,8-9,23H,5-7,10-11H2,1-2H3 |
| Smiles | CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)O)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 Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Hunnemannia Fumariifolia (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042114