Ankorine
PubChem CID: 442166
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| Compound Synonyms | Ankorine, 13849-54-2, (2R,3R,11bS)-3-ethyl-2-(2-hydroxyethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol, C09337, AC1L9CDB, (-)-ankorine, SureCN3133048, CHEBI:2740, SCHEMBL3133048, CHEMBL4568442, DTXSID30331758, Q27105795, (2R,3R,11bS)-3-ethyl-2-(2-hydroxyethyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Corynanthe type, Isoquinoline alkaloids |
| Deep Smiles | OCC[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6ccOC))cc6O))OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,11bS)-3-ethyl-2-(2-hydroxyethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H29NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCN1CCCCC21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYQRWUWLBSTWCM-XEZPLFJOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.302 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.613 |
| Synonyms | ankorine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cO, cOC |
| Compound Name | Ankorine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 335.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 335.4 |
| 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 |
| Esol | -3.431652800000001 |
| Inchi | InChI=1S/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3/t12-,13-,16-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids, Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Chinense (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Alangium Kurzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alangium Lamarckii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Source_db:npass_chem_all