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Mycalamide A

AlkaPlorer ID: AK000880

Synonym: None

IUPAC Name: (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

Structure

SMILES: C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C

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InChI: InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15+,16-,17+,18+,19-,20-,22+,24-/m1/s1

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InChIKey: IJASURGZDJYQGF-GBNRTHSESA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Mycale sp. Mycale Mycalidae Poecilosclerida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 503.5890000000003

TPSA？: 145.17000000000002

MolLogP？: 0.0582000000000035

Number of H-Donors: 4

Number of H-Acceptors: 10

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Chlorocebus sabaeus Vero IC50 0.391 ug.mL-1 10.1016/S0960-894X(97)00365-X
Chlorocebus sabaeus Vero MIC 0.391 ug.mL-1 10.1016/S0960-894X(97)00365-X
Homo sapiens HEL IC50 0.391 ug.mL-1 10.1016/S0960-894X(97)00365-X
Homo sapiens HEL MIC 0.391 ug.mL-1 10.1016/S0960-894X(97)00365-X
Homo sapiens HeLa IC50 0.03 ug.mL-1 10.1016/S0960-894X(97)00365-X
Homo sapiens HeLa IC50 5.0 nM 10.1021/acs.jmedchem.0c01746
Homo sapiens SH-SY5Y IC50 0.52 nM 10.1021/np9904511
Mus musculus P388 IC50 0.0011 ug.mL-1 10.1021/np990431z
Mus musculus P388 IC50 5.2 nM 10.1021/np9904511
Sus scrofa LLC-PK1 IC50 0.65 nM 10.1021/np9904511
None NON-PROTEIN TARGET IC50 0.46 nM 10.1021/np9904511
None Unchecked IC50 1.0 nM 10.1021/acs.jmedchem.0c01746

Metabolism Information