Erythramine
PubChem CID: 101289752
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| Compound Synonyms | Erythramine, ent-erythramine, 3-epi-erythramine, (1S,19S)-19-methoxy-5,7-dioxa-13-azapentacyclo(11.7.0.01,16.02,10.04,8)icosa-2,4(8),9,16-tetraene, (1S,19S)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,16-tetraene, NS00094139 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4CCC5CCCCC54C3CC2C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | CO[C@H]CC=C[C@]C6)NCC5))CCcc6ccOCOc5c9 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | C1CCC23C(C1)CCN2CCC1CC2OCOC2CC13 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,19S)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,16-tetraene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21NO3 |
| Scaffold Graph Node Bond Level | C1=C2CCN3CCc4cc5c(cc4C23CCC1)OCO5 |
| Inchi Key | UGJWEDNGBKKYSX-KSSFIOAISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | erythramine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, COC, c1cOCO1 |
| Compound Name | Erythramine |
| Exact Mass | 299.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 299.4 |
| 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/C18H21NO3/c1-20-14-3-2-13-5-7-19-6-4-12-8-16-17(22-11-21-16)9-15(12)18(13,19)10-14/h2,8-9,14H,3-7,10-11H2,1H3/t14-,18-/m0/s1 |
| Smiles | CO[C@H]1CC=C2CCN3[C@]2(C1)C4=CC5=C(C=C4CC3)OCO5 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Arborescens (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Erythrina Subumbrans (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9788185042084