Molecule

Borrelidin

AlkaPlorer ID: AK290869

Synonym: 2-(7-Cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl)cyclopentanecarboxylic acid, Treponemycin, Antibiotic C 2989, Antibiotic U 78548, C 2989, U 78548, Borrelidin A

IUPAC Name: 2-(7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl)cyclopentane-1-carboxylic acid

Structure

SMILES: CC1CC(C)CC(C)C(O)C(C#N)=CC=CCC(C2CCCC2C(=O)O)OC(=O)CC(O)C(C)C1

InChI: InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)

InChIKey: OJCKRNPLOZHAOU-UHFFFAOYSA-N

Reference

PubChem CID: 310900

CAS: 7184-60-3

COCONUT: CNP0239557.8

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Streptomyces sp.	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Streptomyces parvulus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Streptomyces mutabilis	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Nocardiopsis sp.	Nocardiopsis	Nocardiopsaceae	Streptosporangiales	Actinomycetes	Actinomycetota	None	Bacteria
Streptomyces sp. RL09-241-NTF-B	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Streptomyces rochei	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria

Properties Information

Molecule Weight: 489.6530000000004

TPSA？: 127.85

MolLogP？: 4.635580000000004

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Giardia	Giardia	Potency	325.6	nM	None
Giardia	Giardia	Potency	2328.1	nM	None
Homo sapiens	Alpha-synuclein	Potency	5623.4	nM	None
Homo sapiens	Ataxin-2	Potency	843.7	nM	None
Homo sapiens	Geminin	Potency	103.2	nM	None
Homo sapiens	Geminin	Potency	130.0	nM	None
Homo sapiens	Glucagon-like peptide 1 receptor	Potency	1995.3	nM	None
Homo sapiens	Glycoprotein hormones alpha chain	Potency	316.2	nM	None
Homo sapiens	HEK293	Potency	1412.5	nM	None
Homo sapiens	Huh-7	CC50	2850.0	nM	10.1073/pnas.0802982105
Homo sapiens	Isocitrate dehydrogenase [NADP] cytoplasmic	Potency	9.2	nM	None
Homo sapiens	Mothers against decapentaplegic homolog 3	Potency	316.2	nM	None
Homo sapiens	Nuclear factor erythroid 2-related factor 2	Potency	517.4	nM	None
Homo sapiens	Paired box protein Pax-8	AC50	260.0	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	8.2	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	103.2	nM	None
Human immunodeficiency virus 1	Aberrant vpr protein	Potency	6309.6	nM	None
Plasmodium falciparum	Plasmodium falciparum	EC50	43.7	nM	10.1073/pnas.0802982105
Plasmodium falciparum	Plasmodium falciparum	EC50	1250.0	nM	10.1073/pnas.0802982105
Plasmodium falciparum 3D7	HSP40, subfamily A, putative	AbsAC1000_uM	5.136	uM	None
Pseudomonas aeruginosa	Beta Lactamase	IC50	49786.0	nM	None
Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)	Transcription factor SKN7	AbsAC40_uM	10.34	uM	None
None	Unchecked	AC50	260.0	nM	None
None	Unchecked	AC50	1080.0	nM	None
None	Unchecked	AC50	10210.0	nM	None
None	Unchecked	IC50	49786.0	nM	None
None	Unchecked	IFI	25.76	%	10.1073/pnas.0802982105
None	Unchecked	Potency	183.6	nM	None
None	Unchecked	Potency	446.7	nM	None
None	Unchecked	Potency	891.3	nM	None
None	Unchecked	Potency	1122.0	nM	None
None	Unchecked	Potency	1258.9	nM	None
None	Unchecked	Potency	2310.9	nM	None
None	Unchecked	Potency	35481.3	nM	None
None	Unchecked	Potency	100000.0	nM	None