Erysotramidine
PubChem CID: 11034782
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| Compound Synonyms | Erysotramidine, 52358-58-4, (2R,13bS)-2,11,12-trimethoxy-1,2,8,9-tetrahydroindolo[7a,1-a]isoquinolin-6-one, (2R,13bS)-2,11,12-trimethoxy-1,2,8,9-tetrahydroindolo(7a,1-a)isoquinolin-6-one, HY-N3851, AKOS032961680, FS-9966, CS-0024332, (3)-1,2,6,7-Tetradehydro-3,15,16-trimethoxyerythrinan-8-one, 6H-Indolo[7a,1-a]isoquinoline, erythrinan-8-one deriv., (+)-Erysotramidine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC23C1CCC1CCCCC13 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | CO[C@H]C=CC=CC=O)N[C@]5C9)cccOC))ccc6CC%10))))OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | OC1CC2CCCCC23C2CCCCC2CCN13 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,13bS)-2,11,12-trimethoxy-1,2,8,9-tetrahydroindolo[7a,1-a]isoquinolin-6-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO4 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CCCC23c2ccccc2CCN13 |
| Inchi Key | AUDDBHVKKYSXKU-LIRRHRJNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | erysotramidine |
| Esol Class | Soluble |
| Functional Groups | CN1CC(C=CC)=CC1=O, COC, cOC |
| Compound Name | Erysotramidine |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 327.4 |
| 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/C19H21NO4/c1-22-14-5-4-13-9-18(21)20-7-6-12-8-16(23-2)17(24-3)10-15(12)19(13,20)11-14/h4-5,8-10,14H,6-7,11H2,1-3H3/t14-,19-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=CC(=O)N2CCC4=CC(=C(C=C34)OC)OC)C=C1 |
| 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:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9770972795006