Lagerstroemine
PubChem CID: 78385190
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| Compound Synonyms | Lagerstroemine, Lagerstremine, Indicamine?, CHEBI:185104, 9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26)-hexaen-15-one |
|---|---|
| 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 | CC1CCC2CCCC(C2)C2CCCCC2C2CC(C1)CC1CCCCC12 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | COccOC))cccc6-cccCCC=O)OCCC%12NCCCCC6C%10))))))))))))))ccc6O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCC2CCCC(C2)C2CCCCC2C2CC(CC3CCCCN32)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26)-hexaen-15-one |
| Class | Macrolides and analogues |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.3 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H31NO5 |
| Scaffold Graph Node Bond Level | O=C1CCc2cccc(c2)-c2ccccc2C2CC(CC3CCCCN32)O1 |
| Inchi Key | RYMSMTOEKVDTDB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Indicamine?, Lagerstremine, lagerstroemine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC(C)=O, cO, cOC |
| Compound Name | Lagerstroemine |
| Kingdom | Organic compounds |
| Exact Mass | 437.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 437.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 437.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H31NO5/c1-30-23-10-8-19-21-15-18(14-17-5-3-4-12-27(17)21)32-24(29)11-7-16-6-9-22(28)20(13-16)25(19)26(23)31-2/h6,8-10,13,17-18,21,28H,3-5,7,11-12,14-15H2,1-2H3 |
| Smiles | COC1=C(C2=C(C=C1)C3CC(CC4N3CCCC4)OC(=O)CCC5=CC2=C(C=C5)O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Macrolides and analogues |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21796576