Molecule

Baculiferin M

AlkaPlorer ID: AK034966

Synonym: None

IUPAC Name: 2-[10,14-bis(3,4-dihydroxyphenyl)-5,6,18-trihydroxy-9,15-dioxo-19-sulfooxy-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid

Structure

SMILES: O=C(O)CN1C2=C(C3=CC=C(O)C(O)=C3)C(=O)C3=CC(O)=C(O)C=C3C2=C2C3=CC(OS(=O)(=O)O)=C(O)C=C3C(=O)C(C3=CC=C(O)C(O)=C3)=C21

InChI: InChI=1S/C34H21NO15S/c36-18-3-1-12(5-20(18)38)27-31-29(14-7-22(40)23(41)8-16(14)33(27)45)30-15-10-25(50-51(47,48)49)24(42)9-17(15)34(46)28(32(30)35(31)11-26(43)44)13-2-4-19(37)21(39)6-13/h1-10,36-42H,11H2,(H,43,44)(H,47,48,49)

InChIKey: NELPKXPHZAGEQB-UHFFFAOYSA-N

Reference

Baculiferins A–O, O-sulfated pyrrole alkaloids with anti-HIV-1 activity, from the Chinese marine sponge Iotrochota baculifera

PubChem CID: 135936256

LOTUS: LTS0237542

SuperNatural Ⅲ: SN0243242

COCONUT: CNP0218038

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Iotrochota baculifera	Iotrochota	Iotrochotidae	Poecilosclerida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 715.6010000000002

TPSA？: 281.58

MolLogP？: 1.8181

Number of H-Donors: 9

Number of H-Acceptors: 14

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Candida albicans	Candida albicans	MIC	12.5	ug.mL-1	10.1016/j.bmc.2010.06.052
Candida albicans	Candida albicans	MIC	50.0	ug.mL-1	10.1016/j.bmc.2010.06.052
Homo sapiens	A2780	Activity	nan	None	10.1016/j.bmc.2010.06.052
Homo sapiens	A549	IC50	65800.0	nM	10.1016/j.bmc.2010.06.052
Homo sapiens	Bel-7402	IC50	65800.0	nM	10.1016/j.bmc.2010.06.052
Homo sapiens	BGC-823	IC50	65800.0	nM	10.1016/j.bmc.2010.06.052
Homo sapiens	DNA dC->dU-editing enzyme APOBEC-3G	RU	2463.5	pg/mm2	10.1016/j.bmc.2010.06.052
Homo sapiens	HCT-8	IC50	65800.0	nM	10.1016/j.bmc.2010.06.052
Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	nan	None	10.1016/j.bmc.2010.06.052
Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	0.2	ug.mL-1	10.1016/j.bmc.2010.06.052
Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	5.0	ug.mL-1	10.1016/j.bmc.2010.06.052
None	Unchecked	RU	379.7	pg/mm2	10.1016/j.bmc.2010.06.052
None	Unchecked	RU	1897.0	pg/mm2	10.1016/j.bmc.2010.06.052