Molecule

Aglaroxin A

AlkaPlorer ID: AK068973

Synonym: None

IUPAC Name: (10S,11R,12R,13S,14R)-10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide

Structure

SMILES: COC1=CC=C([C@@]23OC4=CC5=C(OCO5)C(OC)=C4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3C2=CC=CC=C2)C=C1

InChI: InChI=1S/C29H29NO8/c1-30(2)27(32)21-22(16-8-6-5-7-9-16)29(17-10-12-18(34-3)13-11-17)28(33,26(21)31)23-19(38-29)14-20-24(25(23)35-4)37-15-36-20/h5-14,21-22,26,31,33H,15H2,1-4H3/t21-,22-,26-,28+,29+/m1/s1

InChIKey: VBEWJSMISIWDQM-NPWWZGLVSA-N

Reference

Cytotoxic Flavaglines and Bisamides from <i>Aglaia </i><i>edulis</i>

PubChem CID: 15450360

LOTUS: LTS0199777

SuperNatural Ⅲ: SN0385624-01

NPASS: NPC235698

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Alternaria japonica	Alternaria	Pleosporaceae	Pleosporales	Dothideomycetes	Ascomycota	Fungi	Eukaryota
Cotula coronopifolia	Cotula	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Holothuria pervicax	Holothuria	Holothuriidae	Aspidochirotida	Holothuroidea	Echinodermata	Metazoa	Eukaryota
Penicillium nordicum	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Hygrochilus parishii	Hygrochilus	Orchidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Penicillium lapatayae	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
None	Aglaia	Meliaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ilex crenata	Ilex	Aquifoliaceae	Aquifoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Dioscorea dumetorum	Dioscorea	Dioscoreaceae	Dioscoreales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aglaia edulis	Aglaia	Meliaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 519.5500000000002

TPSA？: 106.92

MolLogP？: 2.7707000000000006

Number of H-Donors: 2

Number of H-Acceptors: 8

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Alternaria citri	Alternaria citri	EC50	nan	None	10.1021/jf990509h
Alternaria citri	Alternaria citri	EC90	nan	None	10.1021/jf990509h
Alternaria citri	Alternaria citri	MIC	nan	None	10.1021/jf990509h
Fusarium avenaceum	Fusarium avenaceum	EC50	nan	None	10.1021/jf990509h
Fusarium avenaceum	Fusarium avenaceum	EC90	nan	None	10.1021/jf990509h
Fusarium avenaceum	Fusarium avenaceum	MIC	nan	None	10.1021/jf990509h
Homo sapiens	HUVEC	ED50	0.1	ug ml-1	10.1021/np060428x
Homo sapiens	LNCaP	ED50	0.02	ug ml-1	10.1021/np060428x
Homo sapiens	Lu1	ED50	0.04	ug ml-1	10.1021/np060428x
Homo sapiens	MCF7	ED50	0.06	ug ml-1	10.1021/np060428x
Pyricularia grisea	Pyricularia grisea	EC50	1.4	ug.mL-1	10.1021/jf990509h
Pyricularia grisea	Pyricularia grisea	EC90	200.0	ug ml-1	10.1021/jf990509h
Pyricularia grisea	Pyricularia grisea	MIC	100.0	ug.mL-1	10.1021/jf990509h