Molecule

Compound 19

AlkaPlorer ID: AK004841

Synonym: None

IUPAC Name: (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-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-/m1/s1

InChIKey: UZOOIPXOYYJULJ-BLIZRMSTSA-N

Reference

A novel conversion of norditerpenoid alkaloids into aconane-type diterpenes

PubChem CID: 449209

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	IC50	0.3	nM	10.1016/j.bmcl.2004.10.036
Homo sapiens	Estrogen receptor	IC50	0.5	nM	10.1016/j.bmcl.2004.10.036
Homo sapiens	Estrogen receptor	Ratio	35.0	None	10.1016/j.bmcl.2004.10.036
Homo sapiens	Estrogen receptor	Ratio	42.0	None	10.1016/j.bmcl.2004.10.036
Homo sapiens	Estrogen receptor	Ratio	42.0	None	10.1016/j.bmcl.2005.05.089
Homo sapiens	Estrogen receptor alpha	Activity	18.0	%	10.1016/j.bmcl.2011.10.036
Homo sapiens	Estrogen receptor alpha	Activity	71.0	%	10.1016/j.bmcl.2011.10.036
Homo sapiens	Estrogen receptor alpha	IC50	1.3	nM	10.1016/j.bmcl.2004.10.036
Homo sapiens	Estrogen receptor alpha	IC50	1.7	nM	10.1016/j.bmcl.2004.10.036
Homo sapiens	Estrogen receptor alpha	IC50	1.7	nM	10.1016/j.bmcl.2011.10.036
Homo sapiens	Estrogen receptor beta	IC50	45.0	nM	10.1016/j.bmcl.2004.10.036
Homo sapiens	Estrogen receptor beta	IC50	71.0	nM	10.1016/j.bmcl.2004.10.036
Homo sapiens	Estrogen receptor beta	IC50	71.0	nM	10.1016/j.bmcl.2005.05.089
Rattus norvegicus	Estrogen receptor	Activity	0.0	%	10.1016/j.bmcl.2004.10.036
Rattus norvegicus	Estrogen receptor	Activity	18.0	%	10.1016/j.bmcl.2004.10.036
Rattus norvegicus	Estrogen receptor	Activity	71.0	%	10.1016/j.bmcl.2004.10.036
Rattus norvegicus	Estrogen receptor	Activity	101.0	%	10.1016/j.bmcl.2004.10.036