Grahamine
PubChem CID: 91753270
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| Compound Synonyms | Grahamine, (1R,3S,5R,6S)-6-(((2Z)-but-2-en-2-yloxy)carbonyl)-8-methyl-8-azabicyclo(3.2.1)octan-3-yl (1S,3S,6R,7S,8S,9R,12R,14R,16S,18S,21Z,25S,27R)-6,15,21,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo(23.3.1.1,.0,.0,.0,)triacont-21-ene-7-carboxylic acid, (1R,3S,5R,6S)-6-{[(2Z)-but-2-en-2-yloxy]carbonyl}-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (1S,3S,6R,7S,8S,9R,12R,14R,16S,18S,21Z,25S,27R)-6,15,21,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1,.0,.0,.0,]triacont-21-ene-7-carboxylic acid, (6-hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo(8.5.1.013,16)hexadec-10-en-5-yl) 2-methylbutanoate, (6-hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl) 2-methylbutanoate, 125685-27-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CCCC=O)OCC)CC)C=O)OCCCNC5C=CC5))COC=O)C%14C)O)))))))))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCCC(O)OC2CCN3CCC(CO1)C23 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6-hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl) 2-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H31NO7 |
| Scaffold Graph Node Bond Level | O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 |
| Inchi Key | BGODDTSFBHJRGK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | grahamine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Grahamine |
| Exact Mass | 409.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 409.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H31NO7/c1-6-12(2)17(23)29-21(5)13(3)18(24)28-15-8-10-22-9-7-14(16(15)22)11-27-19(25)20(21,4)26/h7,12-13,15-16,26H,6,8-11H2,1-5H3 |
| Smiles | CCC(C)C(=O)OC1(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Grahamiana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362133; ISBN:9788185042053