Erythristemine
PubChem CID: 12143915
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| Compound Synonyms | Erythristemine, 28619-41-2, (2R,9R,13bS)-2,9,11,12-tetramethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline, (2R,9R,13bS)-2,9,11,12-tetramethoxy-2,6,8,9-tetrahydro-1H-indolo(7a,1-a)isoquinoline, 1H-Indolo[7a,1-a]isoquinoline, erythrinan deriv., Erythristemin, HY-N3858, AKOS032962321, FS-9716, DA-63278, CS-0024348 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCCC312 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | CO[C@H]C=CC=CCN[C@]5C9)cccOC))ccc6[C@H]C%10)OC)))))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCC3CCCCC321 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,9R,13bS)-2,9,11,12-tetramethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H25NO4 |
| Scaffold Graph Node Bond Level | C1=CC2=CCN3CCc4ccccc4C23CC1 |
| Inchi Key | IUMRZRWBQPPMSS-GKCIPKSASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | erythristemine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=CC, CN(C)C, COC, cOC |
| Compound Name | Erythristemine |
| Exact Mass | 343.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 343.4 |
| 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/C20H25NO4/c1-22-14-6-5-13-7-8-21-12-19(25-4)15-9-17(23-2)18(24-3)10-16(15)20(13,21)11-14/h5-7,9-10,14,19H,8,11-12H2,1-4H3/t14-,19-,20-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=CCN2C[C@@H](C4=CC(=C(C=C34)OC)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:9770972795006