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EH21A2

AlkaPlorer ID: AK007365

Synonym: None

IUPAC Name: [(4E,8S,9S,10E,12S,13R,14S,16R)-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-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)=C/CC[C@H](OC)[C@@H](OC(=N)O)/C(C)=C/[C@H](C)[C@H]1O

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InChI: InChI=1S/C28H42N2O7/c1-16-10-20-13-21(15-22(31)14-20)30-27(33)17(2)8-7-9-23(35-5)26(37-28(29)34)19(4)12-18(3)25(32)24(11-16)36-6/h8,12-16,18,23-26,31-32H,7,9-11H2,1-6H3,(H2,29,34)(H,30,33)/b17-8+,19-12+/t16-,18+,23+,24+,25-,26+/m1/s1

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InChIKey: HUXWGTSMSXMDBH-UQMARRQJSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Streptomyces sp. Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria

Properties Information

Molecule Weight: 518.6510000000003

TPSA？: 144.82000000000002

MolLogP？: 5.140270000000005

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 2730.0 nM 10.1016/j.bmcl.2008.01.072
Homo sapiens CWR22R IC50 35000.0 nM 10.1021/acs.jnatprod.1c00297
Homo sapiens DLD-1 GI50 2350.0 nM 10.1016/j.bmcl.2008.01.072
Homo sapiens HCT-116 GI50 780.0 nM 10.1016/j.bmcl.2008.01.072
Homo sapiens K562 EC50 1900.0 nM 10.1016/j.bmcl.2008.01.072
Homo sapiens LNCaP C4-2B IC50 32000.0 nM 10.1021/acs.jnatprod.1c00297
Homo sapiens MDA-MB-231 IC50 40000.0 nM 10.1021/acs.jnatprod.1c00297
Homo sapiens MDA-MB-231 IC50 74900.0 nM 10.1021/acs.jmedchem.0c01180
Homo sapiens MGC-803 IC50 40000.0 nM 10.1021/acs.jnatprod.1c00297
Homo sapiens NCI-H446 IC50 28000.0 nM 10.1021/acs.jnatprod.1c00297
None NON-PROTEIN TARGET GI50 730.0 nM 10.1016/j.bmcl.2008.01.072
None Unchecked EC50 2.2 nM 10.1016/j.bmcl.2008.01.072
None Unchecked MEC 1.0 uM 10.1016/j.bmcl.2008.01.072

Metabolism Information