Antibiotic K 41

Details

• Internal ID: 2ae75bcb-aa81-435c-a357-54385948c0d1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: (2R)-2-hydroxy-2-[(2S,3S,4S,5S,6S)-2-hydroxy-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S,4S,5R,6S)-6-hydroxy-4-[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid
• SMILES (Canonical): CC1C(OC(C(C1OC2CCC(C(O2)C)OC)C)(C)O)C3CCC(O3)C4CCC(O4)C5(C(C(C6(O5)C(C(CC(O6)CC7C(C(C(C(O7)(C(C(=O)O)O)O)C)OC)(C)OC)OC)C)C)OC)C
• SMILES (Isomeric): C[C@@H]1[C@H](O[C@]([C@@H]([C@H]1O[C@H]2CC[C@@H]([C@H](O2)C)OC)C)(C)O)[C@H]3CC[C@@H](O3)[C@@H]4CC[C@@H](O4)[C@@]5([C@@H]([C@H]([C@@]6(O5)[C@@H]([C@@H](C[C@H](O6)C[C@H]7[C@]([C@H]([C@@H]([C@](O7)([C@H](C(=O)O)O)O)C)OC)(C)OC)OC)C)C)OC)C
• InChI: InChI=1S/C48H82O18/c1-23-38(62-37-20-18-30(54-10)28(6)59-37)25(3)46(9,52)65-39(23)33-16-15-31(60-33)32-17-19-35(61-32)45(8)42(57-13)27(5)48(66-45)24(2)34(55-11)21-29(63-48)22-36-44(7,58-14)41(56-12)26(4)47(53,64-36)40(49)43(50)51/h23-42,49,52-53H,15-22H2,1-14H3,(H,50,51)/t23-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+,44-,45+,46-,47-,48-/m0/s1
• InChI Key: QFHLVPYVNFSTBE-SMAIMEEGSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₁₈
• Molecular Weight: 947.20 g/mol
• Exact Mass: 946.55011576 g/mol
• Topological Polar Surface Area (TPSA): 218.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.94
• H-Bond Acceptor: 17
• H-Bond Donor: 4
• Rotatable Bonds: 14

Synonyms

• 53026-37-2
• K 41
• K-41
• (2R)-2-hydroxy-2-[(2S,3S,4S,5S,6S)-2-hydroxy-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S,4S,5R,6S)-6-hydroxy-4-[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid
• Antibiotic K-41A
• Antibiotic A 32887
• Antibiotic 37454 RP
• K 41A
• K-41A
• 37454 RP
• AKOS040746943
• Stereoisomer of 6-((3,9-dimethoxy-2,4,10-trimethyl-2-(octahydro-5'-(tetrahydro-6-hydroxy-3,5,6-trimethyl-4-((tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl)oxy)-2H-pyran-2-yl)(2,2'-bifuran-5-yl)-1,6-dioxaspiro(4.5)dec-7-yl)methyl)tetrahydro-alpha,2-dihydroxy-4,5-dimethoxy-3,5-dimethyl-2H-pyran-2-acetic acid
• HY-136943
• CS-0135447
• L-xylo-L-manno-alpha-D-gluco-L-ribo-alpha-L-gluco-D-glycero-3,13,29-Triacontatriulo-13,16-furanose-3,7:29,25-dipyranosonic acid, 9,13:P17,20:21,24-trianhydro-4,8,10,12,14,18,19,22,23,28,30-dodecadeoxy-4,12,14,26,28-pentamethyl-6,16-di-C-methyl-5,6,11,15-tetra-O-methyl-27-O-((2R,5S,6R)-tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl)-, (29S)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5151	51.51%
Caco-2	-	0.8735	87.35%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7860	78.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8341	83.41%
OATP1B3 inhibitior	+	0.9021	90.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7644	76.44%
P-glycoprotein inhibitior	+	0.7594	75.94%
P-glycoprotein substrate	+	0.7382	73.82%
CYP3A4 substrate	+	0.7255	72.55%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8772	87.72%
CYP3A4 inhibition	-	0.9225	92.25%
CYP2C9 inhibition	-	0.8832	88.32%
CYP2C19 inhibition	-	0.8739	87.39%
CYP2D6 inhibition	-	0.9310	93.10%
CYP1A2 inhibition	-	0.9333	93.33%
CYP2C8 inhibition	+	0.7528	75.28%
CYP inhibitory promiscuity	-	0.9079	90.79%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6280	62.80%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9064	90.64%
Skin irritation	-	0.6823	68.23%
Skin corrosion	-	0.9247	92.47%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8021	80.21%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5574	55.74%
skin sensitisation	-	0.9032	90.32%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7100	71.00%
Acute Oral Toxicity (c)	I	0.5611	56.11%
Estrogen receptor binding	+	0.7583	75.83%
Androgen receptor binding	+	0.7581	75.81%
Thyroid receptor binding	-	0.4936	49.36%
Glucocorticoid receptor binding	+	0.8147	81.47%
Aromatase binding	+	0.6376	63.76%
PPAR gamma	+	0.8068	80.68%
Honey bee toxicity	-	0.6407	64.07%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8022	80.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.10%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.20%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.39%	85.14%
CHEMBL4302	P08183	P-glycoprotein 1	91.88%	92.98%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.82%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.69%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.02%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.64%	91.19%
CHEMBL206	P03372	Estrogen receptor alpha	88.54%	97.64%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.41%	91.07%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.30%	97.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.15%	96.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.08%	96.61%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.86%	95.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.25%	96.47%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	84.22%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.97%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	83.44%	90.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.74%	91.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.48%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.07%	89.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.45%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.35%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.11%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.48%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.32%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3085028
• LOTUS: LTS0005818
• wikiData: Q105219544