Amurine
PubChem CID: 5462433
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| Compound Synonyms | Amurine, C09334, 4984-99-0, (1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-one, DTXSID80420146, (1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo(10.5.3.01,13.02,10.04,8)icosa-2,4(8),9,13,16-pentaen-15-one, SureCN2032780, CHEBI:2689, SCHEMBL2032780, DTXCID60370993, AKOS040763414, Q27105767 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CCCC(CC4CC5CCCC5CC42)C3C1 |
| Np Classifier Class | Isoquinoline alkaloids, Morphinan alkaloids |
| Deep Smiles | COC=C[C@@]CCN[C@@H]C6=CC%10=O))))Ccc8ccOCOc5c9)))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CCC23CCNC(CC4CC5OCOC5CC42)C3C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H19NO4 |
| Scaffold Graph Node Bond Level | O=C1C=CC23CCNC(Cc4cc5c(cc42)OCO5)C3=C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTAGIZQYGRLQQX-AUUYWEPGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.175 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.573 |
| Synonyms | amurine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC1=CCC(C)=CC1=O, c1cOCO1 |
| Compound Name | Amurine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| 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 |
| Esol | -3.324456800000001 |
| Inchi | InChI=1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/t14-,19-/m1/s1 |
| Smiles | CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Nudicaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all