(-)-Isolaureline
PubChem CID: 44584506
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| Compound Synonyms | isolaureline, (-)-isolaureline, 475-84-3, CHEMBL510954, DTXSID201119543, BDBM50629680, HY-N11914, DA-74563, CS-0889833, G89077, (12R)-16-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene, (7aR)-6,7,7a,8-Tetrahydro-10-methoxy-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7,7a,8-tetrahydro-10-methoxy-7-methyl-, (7aR)- |
|---|---|
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12R)-16-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GXFOBPWUVXXUIF-OAHLLOKOSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.926 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.747 |
| Compound Name | (-)-Isolaureline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 309.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 309.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.138249956521739 |
| Inchi | InChI=1S/C19H19NO3/c1-20-6-5-11-9-16-19(23-10-22-16)18-14-4-3-13(21-2)7-12(14)8-15(20)17(11)18/h3-4,7,9,15H,5-6,8,10H2,1-2H3/t15-/m1/s1 |
| Smiles | CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=CC(=C5)OC)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients