Desmethylenehygromycin A

Details

• Internal ID: e54c92a8-e41b-41cb-97fa-14b6d8ed7171
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (E)-3-[4-[(2S,3S,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxyphenyl]-2-methyl-N-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]prop-2-enamide
• InChI: InChI=1S/C22H29NO12/c1-7(21(33)23-12-13(26)15(28)17(30)16(29)14(12)27)5-9-3-4-11(10(25)6-9)34-22-19(32)18(31)20(35-22)8(2)24/h3-6,12-20,22,25-32H,1-2H3,(H,23,33)/b7-5+/t12?,13-,14+,15+,16-,17?,18-,19-,20+,22+/m0/s1
• InChI Key: MOXLOAWYYYKUQC-JEJWGDNBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₉NO₁₂
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.16897536 g/mol
• Topological Polar Surface Area (TPSA): 226.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -3.49
• H-Bond Acceptor: 12
• H-Bond Donor: 9
• Rotatable Bonds: 6

Synonyms

• CHEMBL1650328

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7490	74.90%
Caco-2	-	0.8646	86.46%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5927	59.27%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9283	92.83%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9054	90.54%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8353	83.53%
P-glycoprotein inhibitior	-	0.6457	64.57%
P-glycoprotein substrate	-	0.7904	79.04%
CYP3A4 substrate	+	0.5697	56.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8699	86.99%
CYP3A4 inhibition	-	0.8846	88.46%
CYP2C9 inhibition	-	0.7973	79.73%
CYP2C19 inhibition	-	0.7384	73.84%
CYP2D6 inhibition	-	0.8670	86.70%
CYP1A2 inhibition	-	0.7883	78.83%
CYP2C8 inhibition	+	0.6397	63.97%
CYP inhibitory promiscuity	+	0.5985	59.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8754	87.54%
Carcinogenicity (trinary)	Non-required	0.5425	54.25%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9198	91.98%
Skin irritation	-	0.8250	82.50%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4167	41.67%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8341	83.41%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5816	58.16%
Acute Oral Toxicity (c)	III	0.6160	61.60%
Estrogen receptor binding	-	0.4759	47.59%
Androgen receptor binding	-	0.6142	61.42%
Thyroid receptor binding	+	0.5346	53.46%
Glucocorticoid receptor binding	-	0.4804	48.04%
Aromatase binding	-	0.5394	53.94%
PPAR gamma	-	0.5238	52.38%
Honey bee toxicity	-	0.8526	85.26%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9643	96.43%

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	97.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.75%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.58%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.08%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.98%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	87.47%	91.49%
CHEMBL4208	P20618	Proteasome component C5	86.35%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.43%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.03%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.76%	95.56%
CHEMBL3194	P02766	Transthyretin	83.43%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.07%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.67%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53316682
• LOTUS: LTS0222398
• wikiData: Q105169229