Lasalocid A

Details

• Internal ID: 1cc984f8-b046-42bb-b1bc-3ba77ebdb402
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid
• InChI: InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1
• InChI Key: BBMULGJBVDDDNI-OWKLGTHSSA-N
• Popularity: 918 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₄O₈
• Molecular Weight: 590.80 g/mol
• Exact Mass: 590.38186868 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.84
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 13

Synonyms

• Lasalocid A
• 25999-31-9
• Lasalocide
• Antibiotic X 537A
• Lasalocido
• Lasalocidum
• Lasalocide A
• Ionophore X 537A
• Ro 2-2985
• X 537A
• UNII-W7V2ZZ2FWB
• Lasalocide [INN-French]
• Lasalocidum [INN-Latin]
• W7V2ZZ2FWB
• Lasalocido [INN-Spanish]
• EINECS 247-401-9
• X-537A
• NSC 243048
• Ro-22985
• NSC-243048
• RO-2-2985
• DTXSID9048485
• CHEBI:92181
• NSC243048
• 6-(7-(5-Ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methylbenzoic acid (2R-(2alpha(2S*(3R*,4S*,5S*,7R*),3S*,5S*),5alpha,6beta))-
• Benzoic acid, 6-((3R,4S,5S,7R)-7-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-
• Benzoic acid, 6-(7(R)-(5(S)-Ethyl-5-(5(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furanyl)-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-
• Benzoic acid, 6-(7-(5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-, (2R-(2alpha(2S*(3R*,4S*,5S*,7R*),3S*,5S*),5alpha,6beta))-
• Lasalocide (INN-French)
• Lasalocidum (INN-Latin)
• Lasalocido (INN-Spanish)
• LASALOCID (MART.)
• LASALOCID [MART.]
• 2,3-Cresotic acid, 6-(7-(5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-, (-)-
• 6-(7(R)-(5(S)-Ethyl-5-(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furyl)-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl)-2,3-cresotic acid
• Bovatec R
• Antibiotic X 537
• 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methyl-benzoic acid
• 6-[(3R,4S,5S,7R)-7-{(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydrofuran-2-yl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid
• 6-{7-[(5S)-5-((6S,5R)-5-Ethyl-5-hydroxy-6-methylperhydro-2H-pyran-2-yl)-5-ethyl-3-methyloxolan-2-yl](4S,5S,3R,7R)-4-hydroxy-3,5-dimethyl-6-oxononyl}-2-hydroxy-3-methylbenzoic acid
• NSC243046
• Lasalocid [USAN:INN:BAN]
• Lasalocid-A
• Crystalyx Iono-Lyx
• 6-((3R,4S,5S,7R)-7-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methylbenzoic acid
• 6-[7(R)-[5(S)-Ethyl-5-(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furyl]-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl]-2,3-cresotic acid
• Ionophore X-537A
• Antibiotic X-537A
• LASALOCID [INN]
• Lasalocid-A;Ionophore X-537A;Antibiotic X-537A
• Lasalocid (USAN/INN)
• LASALOCID [USAN]
• 25999-20-6
• Prestwick0_000828
• Prestwick1_000828
• Prestwick2_000828
• Prestwick3_000828
• LASALOCID A [MI]
• Lasalocid (X 537 A)
• BSPBio_000755
• 6-(7(R)-(5(S)-Ethyl-5-(5(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furyl)-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl)-2,3-cresotic acid
• MoorMan's Cattle Minerals BT
• SCHEMBL259623
• SPBio_002676
• LASALOCID [GREEN BOOK]
• BPBio1_000831
• CHEMBL145347
• MEGxm0_000441
• DTXCID5028459
• ACon0_000529
• ACon1_002071
• BBMULGJBVDDDNI-OWKLGTHSSA-N
• HY-B1071
• LMPK09000002
• AKOS030526123
• CS-4627
• DB11423
• NCGC00179860-02
• (2R-(2alpha(2S*(3R*,4S*,5S*,7R*)3S*,5S*),5alpha,6beta))-6-(7-(5-Ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-3-methylsalicylic acid
• Benzoic acid,6-[7-[5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methyl-, [2R-[2a[2S*(3R*,4S*,5S*,7R*),3S*,5S*],5a,6b]]-
• D04671
• F85230
• A919355
• J-016218
• Q3827314
• Purina Sugar Mag Block 1440 BVT Medicated Mineral Block
• (1S,9S)-1,5:6,9-Dianhydro-9-[(3R,5S,6S,7R)-9-(2-carboxy-3-hydroxy-4-methylphenyl)-6-hydroxy-5,7-dimethyl-4-oxononan-3-yl]-3,4,7,8-tetradeoxy-6-ethyl-2-C-ethyl-1,8-dimethyl-D-galacto-nonitol
• 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-4-hydroxy-3,5-dimethyl-6-oxo-nonyl]-2-hydroxy-3-methyl-benzoic acid
• 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid
• Avatec, Bovatec 150 FP, Bovatec 68 Type A Medicated Article, Bovatec 91, Bovatec Liquid 20 (liquid Type A Article)
• D-galacto-Nonitol, 1,5:6,9-dianhydro-9-C-[(1R,3S,4S,5R)-7-(2-carboxy-3-hydroxy-4-methylphenyl)-1-ethyl-4-hydroxy-3,5-dimethyl-2-oxoheptyl]-3,4,7,8-tetradeoxy-2,6-di-C-ethyl-8-methyl-1-C-methyl-, (1S,9 S)-
• NCGC00179860-02!6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9202	92.02%
Caco-2	-	0.8232	82.32%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7955	79.55%
OATP2B1 inhibitior	-	0.7144	71.44%
OATP1B1 inhibitior	-	0.5798	57.98%
OATP1B3 inhibitior	-	0.2687	26.87%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8068	80.68%
P-glycoprotein inhibitior	+	0.9462	94.62%
P-glycoprotein substrate	+	0.6652	66.52%
CYP3A4 substrate	+	0.6948	69.48%
CYP2C9 substrate	+	0.6062	60.62%
CYP2D6 substrate	-	0.8719	87.19%
CYP3A4 inhibition	+	0.5600	56.00%
CYP2C9 inhibition	-	0.7950	79.50%
CYP2C19 inhibition	-	0.8424	84.24%
CYP2D6 inhibition	-	0.9403	94.03%
CYP1A2 inhibition	-	0.8276	82.76%
CYP2C8 inhibition	+	0.6350	63.50%
CYP inhibitory promiscuity	-	0.8474	84.74%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6164	61.64%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9378	93.78%
Skin irritation	-	0.6709	67.09%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4088	40.88%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8865	88.65%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8495	84.95%
Acute Oral Toxicity (c)	II	0.7428	74.28%
Estrogen receptor binding	+	0.8905	89.05%
Androgen receptor binding	+	0.7333	73.33%
Thyroid receptor binding	-	0.5145	51.45%
Glucocorticoid receptor binding	+	0.8970	89.70%
Aromatase binding	+	0.8685	86.85%
PPAR gamma	+	0.7189	71.89%
Honey bee toxicity	-	0.8051	80.51%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6957	69.57%
Fish aquatic toxicity	+	0.9905	99.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.52%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.61%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.32%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.72%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.60%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.92%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.34%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.49%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.34%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.16%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.11%	96.47%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.87%	96.61%
CHEMBL220	P22303	Acetylcholinesterase	84.85%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.69%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.16%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.42%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.85%	86.33%
CHEMBL2514	O95665	Neurotensin receptor 2	81.77%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.44%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5360807
• LOTUS: LTS0146589
• wikiData: Q3827314