Amurensine
PubChem CID: 442164
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Amurensine, 10481-92-2, DTXSID70331757, (1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-14-ol, C09333, (1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo(9.7.2.02,10.04,8.012,17)icosa-2,4(8),9,12,14,16-hexaen-14-ol, CHEBI:2688, DTXCID70282851, NS00094784, Q4748992 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3C4CCC(C5CCCCC5C4)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccC[C@@H]NC[C@H]c7cc%11O))))cc6cccc6)OCO5))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Dibenzocycloheptenes |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCC2C2CC3OCOC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-14-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H19NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCC2c2cc3c(cc21)OCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BXWVSGUITWLTOD-CABCVRRESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.184 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.723 |
| Synonyms | amurensine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c1cOCO1, cO, cOC |
| Compound Name | Amurensine |
| 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 | -3.893706400000001 |
| Inchi | InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15+/m1/s1 |
| Smiles | CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O |
| Nring | 2.0 |
| 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