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Deoxaphomin

AlkaPlorer ID: AK018970

Synonym: ''

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

Structure

SMILES: C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=CC=C3)N=C(O)[C@]23C(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O

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InChI: InChI=1S/C29H37NO4/c1-18-9-7-13-22(31)15-16-25(32)29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1

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InChIKey: GPCJCBIEJCXNKC-TYHYBEHESA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Hypericum triquetrifolium Hypericum Hypericaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Verpa digitaliformis Verpa Morchellaceae Pezizales Pezizomycetes Ascomycota Fungi Eukaryota
Scutellaria seleriana Scutellaria Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Crinum kirkii Crinum Amaryllidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Aconitum brevicalcaratum Aconitum Ranunculaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Blumea densiflora Blumea Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ophiarthrum elegans Ophiarthrum Ophiocomidae Amphilepidida Ophiuroidea Echinodermata Metazoa Eukaryota
Teucrium pestalozzae Teucrium Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Plantago lanceolata Plantago Plantaginaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Trifolium apertum Trifolium Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Tripodanthus acutifolius Tripodanthus Loranthaceae Santalales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Veronica pectinata Veronica Plantaginaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Euonymus grandiflorus Euonymus Celastraceae Celastrales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ptilidium ciliare Ptilidium Ptilidiaceae Ptilidiales Jungermanniopsida Streptophyta Viridiplantae Eukaryota
Isodon japonicus Isodon Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Hymenocallis arenicola Hymenocallis Amaryllidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Streptomyces cyaneofuscatus Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria
Wardomyces inflatus Wardomyces Microascaceae Microascales Sordariomycetes Ascomycota Fungi Eukaryota
Cytisus scoparius Cytisus Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ammodendron conollyi Ammodendron Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Nerium oleander Nerium Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Malva sylvestris Malva Malvaceae Malvales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Fucus spiralis Fucus Fucaceae Fucales Phaeophyceae None None Eukaryota
Cratoxylum formosum Cratoxylum Hypericaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cirsium arvense Cirsium Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Streptomyces eurythermus Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria

Properties Information

Molecule Weight: 463.6180000000002

TPSA？: 90.12

MolLogP？: 4.6059000000000045

Number of H-Donors: 3

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cirsium arvense Cirsium arvense Activity nan None 10.1021/jf8004178
Homo sapiens HCT-116 IC50 7600.0 nM 10.1021/acs.jnatprod.1c00907
Homo sapiens HepG2 IC50 7100.0 nM 10.1021/acs.jnatprod.1c00907
Homo sapiens MCF7 IC50 7000.0 nM 10.1021/acs.jnatprod.1c00907
Sonchus arvensis Sonchus arvensis Activity nan None 10.1021/jf8004178

Metabolism Information