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Trienomycin A

AlkaPlorer ID: AK034714

Synonym: '', 'Trienomycin A', '(+)-Trienomycin A'

IUPAC Name: [(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2R)-2-(cyclohexanecarbonylamino)propanoate

Structure

SMILES: CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCC2=CC(=CC(O)=C2)NC(=O)C1

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InChI: InChI=1S/C36H50N2O7/c1-24-14-13-15-27-20-29(22-30(39)21-27)38-33(40)23-31(44-4)18-11-6-5-7-12-19-32(25(2)34(24)41)45-36(43)26(3)37-35(42)28-16-9-8-10-17-28/h5-7,11-12,14,18,20-22,25-26,28,31-32,34,39,41H,8-10,13,15-17,19,23H2,1-4H3,(H,37,42)(H,38,40)/b6-5+,12-7+,18-11+,24-14-/t25-,26+,31-,32-,34-/m0/s1

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InChIKey: WACCDLYIHBADOZ-KOPFIVEKSA-N

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Reference

PubChem CID: 10908301

NPASS: NPC487577

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 622.8030000000005

TPSA？: 134.19

MolLogP？: 5.680800000000007

Number of H-Donors: 4

Number of H-Acceptors: 7

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens BXPC-3 IC50 8.0 nM 10.1016/j.ejmech.2022.114815
Homo sapiens Capan-2 IC50 8.0 nM 10.1016/j.ejmech.2022.114815
Homo sapiens Fibroblast IC50 8.0 nM 10.1016/j.ejmech.2022.114815
Homo sapiens Fibroblast IC50 10000.0 nM 10.1016/j.ejmech.2022.114815
Homo sapiens HaCaT IC50 8.0 nM 10.1016/j.ejmech.2022.114815
Homo sapiens HaCaT IC50 10000.0 nM 10.1016/j.ejmech.2022.114815
Homo sapiens HeLa IC50 8.0 nM 10.1016/j.ejmech.2022.114815
Homo sapiens HeLa IC50 128.0 nM 10.1021/ml200108y
Homo sapiens HepG2 IC50 200.0 nM 10.1021/acs.jnatprod.8b00203
Homo sapiens PANC-1 IC50 8.0 nM 10.1016/j.ejmech.2022.114815
Homo sapiens PC-3 IC50 400.0 nM 10.1021/acs.jnatprod.8b00203
Homo sapiens PLC IC50 8.0 nM 10.1016/j.ejmech.2022.114815
Mus musculus BV-2 Activity 95.2 % 10.1021/acs.jnatprod.8b00203
Mus musculus BV-2 EC50 20.0 nM 10.1016/j.bmcl.2022.129122
Mus musculus BV-2 IC50 8.0 nM 10.1016/j.ejmech.2022.114815
Mus musculus BV-2 IC50 20.0 nM 10.1021/acs.jnatprod.8b00203
Mus musculus C2C12 IC50 8.0 nM 10.1016/j.ejmech.2022.114815
Mus musculus C2C12 IC50 10000.0 nM 10.1016/j.ejmech.2022.114815
None Unchecked EC50 25.4 nM 10.1016/j.ejmech.2022.114815

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011281 CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)N)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1.O=C([CoA])C1CCCCC1>>CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1 RXN-20424