2-[[(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxysulfonyl]acetic acid
PubChem CID: 131879512
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCCC312 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | CO[C@H]C=CC=CCN[C@]5C9)cccOS=O)=O)CC=O)O)))))ccc6CC%10))))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCC3CCCCC321 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[[(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxysulfonyl]acetic acid |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H23NO7S |
| Scaffold Graph Node Bond Level | C1=CC2=CCN3CCc4ccccc4C23CC1 |
| Inchi Key | TZPLXTDTCOMZQQ-YWZLYKJASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | erysothiovine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC=C(C)C=CC, CN(C)C, COC, cOC, cOS(C)(=O)=O |
| Compound Name | 2-[[(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxysulfonyl]acetic acid |
| Exact Mass | 421.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.12 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 421.5 |
| 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/C20H23NO7S/c1-26-15-4-3-14-6-8-21-7-5-13-9-17(27-2)18(10-16(13)20(14,21)11-15)28-29(24,25)12-19(22)23/h3-4,6,9-10,15H,5,7-8,11-12H2,1-2H3,(H,22,23)/t15-,20-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OS(=O)(=O)CC(=O)O)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 Fusca (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279