EH21A14
AlkaPlorer ID: AK000993
Synonym: None
IUPAC Name: [(4E,8S,9S,10E,12S,13R,14S,16R)-13,20-dihydroxy-8,14-dimethoxy-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
Structure
SMILES: CO[C@H]1C[C@H](C)CC2=CC(=CC(O)=C2)N=C(O)/C=C/CC[C@H](OC)[C@@H](OC(=N)O)/C(C)=C/[C@H](C)[C@H]1O
InChI: InChI=1S/C27H40N2O7/c1-16-10-19-13-20(15-21(30)14-19)29-24(31)9-7-6-8-22(34-4)26(36-27(28)33)18(3)12-17(2)25(32)23(11-16)35-5/h7,9,12-17,22-23,25-26,30,32H,6,8,10-11H2,1-5H3,(H2,28,33)(H,29,31)/b9-7+,18-12+/t16-,17+,22+,23+,25-,26+/m1/s1
InChIKey: PSWCTDDGKOXOPF-WPNUPFKDSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces sp. | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 504.6240000000003
TPSA？: 144.82000000000002
MolLogP？: 4.750170000000004
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | GI50 | 10000.0 | nM | 10.1016/j.bmcl.2008.01.072 |
| Homo sapiens | DLD-1 | GI50 | 10000.0 | nM | 10.1016/j.bmcl.2008.01.072 |
| Homo sapiens | HCT-116 | GI50 | 10000.0 | nM | 10.1016/j.bmcl.2008.01.072 |
| Homo sapiens | Heat shock protein HSP 90-beta | Kd | 16.0 | nM | 10.1016/j.bmc.2008.10.087 |
| Homo sapiens | K562 | EC50 | 11000.0 | nM | 10.1016/j.bmcl.2008.01.072 |
| None | NON-PROTEIN TARGET | GI50 | 3390.0 | nM | 10.1016/j.bmcl.2008.01.072 |
| None | Unchecked | EC50 | 14.7 | nM | 10.1016/j.bmcl.2008.01.072 |
| None | Unchecked | MEC | 3.3 | uM | 10.1016/j.bmcl.2008.01.072 |