Thalrugosine
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL500614 | |
| PubChem: | 100257 | |
| IUPAC: | (1S,14R)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol | |
| Standard InChI: | InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 | |
| Standard InChI Key: | IIQSJHUEZBTSAT-URLMMPGGSA-N | |
| SMILES: | COc1cc2CCN([C@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C | |
Molecular propeties
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| AlogP: | 6.86 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 8 | |
| Molecular Weight: | 608.29 | |
| Topological polar surface area: | 72.9 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.351 | |
| Number of carbons: | 37 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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