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Deoxaphomin C

AlkaPlorer ID: AK029520

Synonym: None

IUPAC Name: (1S,3E,5R,9R,11E,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione

Structure

SMILES: CC1=C[C@@H]2/C=C/C[C@H](C)CCC[C@@H](O)/C=C/C(=O)[C@]23C(O)=N[C@@H](CC2=CC=CC=C2)[C@@H]3[C@@H]1C

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InChI: InChI=1S/C29H37NO3/c1-19-9-7-13-23-17-20(2)21(3)27-25(18-22-11-5-4-6-12-22)30-28(33)29(23,27)26(32)16-15-24(31)14-8-10-19/h4-7,11-13,15-17,19,21,23-25,27,31H,8-10,14,18H2,1-3H3,(H,30,33)/b13-7+,16-15+/t19-,21+,23-,24+,25-,27-,29+/m0/s1

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InChIKey: QSSICOOAJDSOCS-YKNYXAGUSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Phoma sp. Phoma Didymellaceae Pleosporales Dothideomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 447.61900000000014

TPSA？: 69.89

MolLogP？: 5.635100000000006

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 8580.0 nM 10.1016/j.bmcl.2012.03.058
Homo sapiens HCT-15 IC50 8430.0 nM 10.1016/j.bmcl.2012.03.058
Homo sapiens SK-MEL-2 IC50 6660.0 nM 10.1016/j.bmcl.2012.03.058
Homo sapiens SK-OV-3 IC50 5480.0 nM 10.1016/j.bmcl.2012.03.058
Homo sapiens XF498 IC50 nan None 10.1016/j.bmcl.2012.03.058

Metabolism Information