[1-[(12-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-yl)oxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
PubChem CID: 21763799
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCC2CCCCC21)CC1CCC2C(CCC3CCC4CCCCC432)C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COCC=CC=CCNC5C9)cccO)ccc6CC%10))))OC=O)C[N+]C)C)C))Ccc[nH]cc5cccc6 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | OC(CCC1CNC2CCCCC12)OC1CCC2C(CCN3CCC4CCCCC423)C1 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-[(12-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-yl)oxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H36N3O4+ |
| Scaffold Graph Node Bond Level | O=C(CCc1c[nH]c2ccccc12)Oc1ccc2c(c1)CCN1CC=C3C=CCCC321 |
| Inchi Key | HQAMSNISLJCVLQ-UHFFFAOYSA-O |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | erysopinophorine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC(C)=CC, CN(C)C, COC, C[N+](C)(C)C, cO, cOC(C)=O, c[nH]c |
| Compound Name | [1-[(12-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-yl)oxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium |
| Exact Mass | 514.271 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 514.271 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 514.6 |
| 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/C31H35N3O4/c1-34(2,3)27(15-21-19-32-26-8-6-5-7-24(21)26)30(36)38-29-16-20-11-13-33-14-12-22-9-10-23(37-4)18-31(22,33)25(20)17-28(29)35/h5-10,12,16-17,19,23,27,32H,11,13-15,18H2,1-4H3/p+1 |
| Smiles | C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)OC3=C(C=C4C(=C3)CCN5C46CC(C=CC6=CC5)OC)O |
| 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