Thalicberine, O-methyl
PubChem CID: 320712
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| Compound Synonyms | THALICBERINE, O-METHYL, 19879-44-8, 10,14,15,26-tetramethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaene, (-)-O-Methylisothalicberine, CHEMBL2005418, NSC269189, NSC374609, STL565438, THALICBERINE,(-)-O-METHYLISO, AKOS037623529, NSC-269189, NSC-374609, NCI60_002192, 10,14,15,26-tetramethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.1~7,11~.1~13,17~.1~23,27~.0~3,8~.0~21,35~]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaene (non-p |
|---|---|
| Topological Polar Surface Area | 61.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,14,15,26-tetramethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaene |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C38H42N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUURWWVPMHAACP-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -5.145 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.119 |
| Compound Name | Thalicberine, O-methyl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.019011356521741 |
| Inchi | InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3 |
| Smiles | CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Laurina (Plant) Rel Props:Source_db:cmaup_ingredients