Compound 18
AlkaPlorer ID: AK002045
Synonym: None
IUPAC Name: (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
Structure
SMILES: C[C@@H](COC1=CC=C(C=C1)[C@H]2[C@H](SC3=C(O2)C=CC(=C3)O)C4=CC=C(C=C4)O)N5CCCC5
InChI: InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27+/m0/s1
InChIKey: UZOOIPXOYYJULJ-RHLLTPQKSA-N
Reference
A novel conversion of norditerpenoid alkaloids into aconane-type diterpenes
PubChem CID: 449208
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 463.5990000000003
TPSA？: 62.160000000000004
MolLogP？: 5.928000000000007
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Estrogen receptor | Ratio | 45.0 | None | 10.1016/j.bmcl.2005.05.089 |
| Homo sapiens | Estrogen receptor | Ratio IC50 | 35.0 | None | 10.1016/j.bmcl.2005.08.084 |
| Homo sapiens | Estrogen receptor alpha | Activity | 0.0 | % | 10.1016/j.bmcl.2011.10.036 |
| Homo sapiens | Estrogen receptor alpha | Activity | 101.0 | % | 10.1016/j.bmcl.2011.10.036 |
| Homo sapiens | Estrogen receptor alpha | IC50 | 1.3 | nM | 10.1016/j.bmcl.2005.08.084 |
| Homo sapiens | Estrogen receptor alpha | IC50 | 1.3 | nM | 10.1016/j.bmcl.2011.10.036 |
| Homo sapiens | Estrogen receptor beta | IC50 | 45.0 | nM | 10.1016/j.bmcl.2005.05.089 |
| Homo sapiens | Estrogen receptor beta | IC50 | 45.0 | nM | 10.1016/j.bmcl.2005.08.084 |
| Homo sapiens | MCF7 | IC50 | 0.3 | nM | 10.1016/j.bmcl.2005.08.084 |
| Rattus norvegicus | Rattus norvegicus | Activity | 0.0 | % | 10.1016/j.bmcl.2005.08.084 |
| Rattus norvegicus | Rattus norvegicus | Activity | 101.0 | % | 10.1016/j.bmcl.2005.08.084 |