(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

Details

• Internal ID: 6e092062-cab5-4820-aaa6-f013f452f880
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
• InChI: InChI=1S/C24H41NO6/c1-8-20-13(2)9-10-19(26)14(3)11-15(4)22(17(6)23(28)30-20)31-24-21(27)18(25-7)12-16(5)29-24/h9-10,13-18,20-22,24-25,27H,8,11-12H2,1-7H3/b10-9+/t13-,14-,15+,16?,17-,18?,20-,21?,22+,24?/m1/s1
• InChI Key: FSUYLKHEACAPTQ-WGOXVQRDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₁NO₆
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.29338803 g/mol
• Topological Polar Surface Area (TPSA): 94.10 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7893	78.93%
Caco-2	-	0.6791	67.91%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.3212	32.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8707	87.07%
OATP1B3 inhibitior	+	0.9280	92.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6477	64.77%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.5189	51.89%
CYP3A4 substrate	+	0.6406	64.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8673	86.73%
CYP3A4 inhibition	-	0.7762	77.62%
CYP2C9 inhibition	-	0.9306	93.06%
CYP2C19 inhibition	-	0.9411	94.11%
CYP2D6 inhibition	-	0.9269	92.69%
CYP1A2 inhibition	-	0.9260	92.60%
CYP2C8 inhibition	-	0.7668	76.68%
CYP inhibitory promiscuity	-	0.9683	96.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5715	57.15%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9506	95.06%
Skin irritation	-	0.7863	78.63%
Skin corrosion	-	0.9363	93.63%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4281	42.81%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.7053	70.53%
skin sensitisation	-	0.8868	88.68%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4870	48.70%
Acute Oral Toxicity (c)	III	0.6653	66.53%
Estrogen receptor binding	+	0.7060	70.60%
Androgen receptor binding	-	0.5505	55.05%
Thyroid receptor binding	+	0.5245	52.45%
Glucocorticoid receptor binding	+	0.5512	55.12%
Aromatase binding	+	0.5242	52.42%
PPAR gamma	+	0.6585	65.85%
Honey bee toxicity	-	0.6481	64.81%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.4869	48.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.38%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.19%	96.09%
CHEMBL4208	P20618	Proteasome component C5	87.99%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.45%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.21%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.09%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.49%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.40%	94.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.76%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.06%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.98%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163017116
• LOTUS: LTS0172946
• wikiData: Q105000879