(20S,21S)-5,11-dimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2,4,6,8,10,12-heptaene-10,21-diol
AlkaPlorer ID: AK003662
Synonym: None
IUPAC Name: (13aS,14S)-3,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-6,14-diol
Structure
SMILES: COC1=CC=C2C3=C(CN4CCC[C@H]4[C@H]3O)C3=CC(OC)=C(O)C=C3C2=C1
InChI: InChI=1S/C22H23NO4/c1-26-12-5-6-13-14(8-12)15-9-19(24)20(27-2)10-16(15)17-11-23-7-3-4-18(23)22(25)21(13)17/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+/m0/s1
InChIKey: CMFIDYCYVJWPPL-PGRDOPGGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 365.4290000000001
TPSA？: 62.16000000000001
MolLogP？: 3.7272000000000025
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | Activity | nan | None | 10.1016/j.bmcl.2007.05.021 |
| Homo sapiens | HepG2 | GI50 | 11.0 | nM | 10.1016/j.bmcl.2007.05.021 |
| Homo sapiens | PANC-1 | GI50 | 7.0 | nM | 10.1016/j.bmcl.2007.05.021 |
| Homo sapiens | Proto-oncogene c-JUN | IC50 | 65.0 | nM | 10.1016/j.bmcl.2007.05.021 |
| None | Unchecked | IC50 | 10.0 | nM | 10.1016/j.bmcl.2007.05.021 |
| None | Unchecked | IC50 | 95.0 | nM | 10.1016/j.bmcl.2007.05.021 |