Thaligosidine
PubChem CID: 44584029
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| Compound Synonyms | thaligosidine, (3S,22S)-10,11,16-trimethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo(28.2.2.114,18.124,28.03,8.07,12.022,36)hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene-15,27-diol, (3S,22S)-10,11,16-trimethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene-15,27-diol, CHEMBL501605 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,22S)-10,11,16-trimethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene-15,27-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C37H40N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPCFSVGVRHGKFF-NSOVKSMOSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -4.028 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.729 |
| Compound Name | Thaligosidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.284 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 624.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.66883775652174 |
| Inchi | InChI=1S/C37H40N2O7/c1-38-15-13-25-26-20-32(43-4)36(44-5)35(25)46-37-33-23(19-31(42-3)34(37)41)12-14-39(2)28(33)17-22-8-11-29(40)30(18-22)45-24-9-6-21(7-10-24)16-27(26)38/h6-11,18-20,27-28,40-41H,12-17H2,1-5H3/t27-,28-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleonema Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients