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Lyngbyabellin A

AlkaPlorer ID: AK002997

Synonym: None

IUPAC Name: (7S,14S,18S)-7-[(2S)-butan-2-yl]-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetrazatricyclo[17.2.1.18,11]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,12,16-tetrone

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)CN=C(O)C2=CSC(=N2)[C@H](C(C)(C)O)OC(=O)C(C)(C)[C@H](CCCC(C)(Cl)Cl)OC(=O)C2=CSC1=N2

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InChI: InChI=1S/C29H40Cl2N4O7S2/c1-8-15(2)20-23-34-17(14-43-23)25(38)41-18(10-9-11-29(7,30)31)27(3,4)26(39)42-21(28(5,6)40)24-33-16(13-44-24)22(37)32-12-19(36)35-20/h13-15,18,20-21,40H,8-12H2,1-7H3,(H,32,37)(H,35,36)/t15-,18-,20-,21+/m0/s1

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InChIKey: VJSNPXXBMRWPEJ-CEDBRAGKSA-N

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Properties Information

Molecule Weight: 691.7000000000003

TPSA？: 163.79000000000002

MolLogP？: 6.932600000000009

Number of H-Donors: 3

Number of H-Acceptors: 11

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cryptococcus neoformans Cryptococcus neoformans AbsAC40 2.66 uM None
Cryptococcus neoformans Cryptococcus neoformans AC50 2100.0 nM None
Cryptococcus neoformans Cryptococcus neoformans AC50 2720.0 nM None
Homo sapiens DNA topoisomerase I Activity nan None 10.1021/np990543q
Homo sapiens HCT-116 IC50 52.1 nM 10.1016/j.ejmech.2020.112473
Homo sapiens HeLa AC50 195.0 nM None
Homo sapiens HeLa IC50 22.0 nM 10.1021/np1004032
Homo sapiens HT-29 IC50 47.0 nM 10.1021/np1004032
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 2059.6 nM None
Homo sapiens KB IC50 0.03 ug.mL-1 10.1016/j.ejmech.2020.112473
Homo sapiens KB IC50 0.03 ug.mL-1 10.1021/np990543q
Homo sapiens LoVo IC50 0.5 ug.mL-1 10.1016/j.ejmech.2020.112473
Homo sapiens LoVo IC50 0.5 ug.mL-1 10.1021/np990543q
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 25118.9 nM None
Homo sapiens Paired box protein Pax-8 AC50 260.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 51.7 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 183.6 nM None
Human immunodeficiency virus 1 Aberrant vpr protein Potency 15848.9 nM None
Mus musculus MC-38 Activity nan None 10.1021/np990543q
Mus musculus Mus musculus Activity 2.4 mg kg-1 10.1021/np990543q
Rattus norvegicus A10 Activity nan None 10.1021/np990543q
None ADMET LD 2.4 mg kg-1 10.1016/j.ejmech.2020.112473
None NON-PROTEIN TARGET Activity nan None 10.1021/np990543q
None Unchecked AC50 2160.0 nM None
None Unchecked Potency 73.1 nM None
None Unchecked Potency 5623.4 nM None
None Unchecked Potency 6309.6 nM None

Metabolism Information