CHEMBL340169
AlkaPlorer ID: AK024376
Synonym: 'CHEMBL340169'
IUPAC Name: [(4E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate
Structure
SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)NC(=CC1=O)C2=O
InChI: InChI=1S/C29H42N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h9,13-15,17,22-24,26,33H,8,10-12H2,1-7H3,(H2,30,36)(H,31,35)/b16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
InChIKey: JRZJKWGQFNTSRN-UTWVXPODSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces hygroscopicus | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 562.6600000000003
TPSA？: 163.48
MolLogP？: 2.6324000000000005
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | SK-BR-3 | IC50 | 230.0 | nM | 10.1021/jm00019a010 |
| Homo sapiens | SK-BR-3 | IC50 | 230.0 | nM | 10.1021/jm00019a011 |