Erysotrine
PubChem CID: 442219
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| Compound Synonyms | Erysotrine, 27740-43-8, (+)-Erysotrine, (2R,13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline, CHEBI:4838, Erythrinan, 1,2,6,7-tetradehydro-3,15,16-trimethoxy-, (3beta)-, Erysotrin, C09423, 57JE7XNE7L, CHEMBL442947, DTXSID80182090, HY-N3852, BDBM50006648, AKOS032948694, FS-9705, DA-52993, CS-0024334, NS00094798, Q27106501, (3beta)-1,2,6,7-Tetradehydro-3,15,16-trimethoxyerythrinan, (9bS,11R)-7,8,11-trimethoxy-2H,4H,5H,10H,11H-indolo[7a,1-a]isoquinoline, (1S,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2(7),3,5,12,14-pentaene |
|---|---|
| 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 | C1CCC2C(C1)CCC1CCC3CCCCC312 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | CO[C@H]C=CC=CCN[C@]5C9)cccOC))ccc6CC%10))))OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCC3CCCCC321 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P43681 |
| Iupac Name | (2R,13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline |
| Prediction Hob | 1.0 |
| Class | Erythrina alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.1 |
| Superclass | Alkaloids and derivatives |
| Subclass | Erythrinanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO3 |
| Scaffold Graph Node Bond Level | C1=CC2=CCN3CCc4ccccc4C23CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WXVSPYOOFCCEII-KXBFYZLASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.126 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.339 |
| Synonyms | (+)-erysotrine, erysotrine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=CC, CN(C)C, COC, cOC |
| Compound Name | Erysotrine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 313.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.12630487826087 |
| Inchi | InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Erythrinanes |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Zycium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Reference:ISBN:9788172362133 - 3. Outgoing r'ship
FOUND_INto/from Erythrina Arborescens (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Erythrina Fusca (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Erythrina Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Erythrina Suberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Erythrina Subumbrans (Plant) Rel Props:Reference:ISBN:9770972795006 - 8. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362300; ISBN:9788185042114