Carnemycin E

Details

• Internal ID: 3f2af2ab-f220-4f27-ab37-730c73c5e810
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[2,6-dihydroxy-4-[(3E,5E)-nona-3,5-dienyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C21H30O7/c1-2-3-4-5-6-7-8-9-13-10-14(23)17(15(24)11-13)21-20(27)19(26)18(25)16(12-22)28-21/h4-7,10-11,16,18-27H,2-3,8-9,12H2,1H3/b5-4+,7-6+/t16-,18-,19+,20-,21+/m1/s1
• InChI Key: VGEIFQKMLUBNQE-JJJLVWMISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₇
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.19915329 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

• CHEMBL4471832

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6710	67.10%
Caco-2	-	0.8933	89.33%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7327	73.27%
OATP2B1 inhibitior	-	0.5782	57.82%
OATP1B1 inhibitior	+	0.7247	72.47%
OATP1B3 inhibitior	+	0.9656	96.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5967	59.67%
P-glycoprotein inhibitior	-	0.7345	73.45%
P-glycoprotein substrate	-	0.8368	83.68%
CYP3A4 substrate	+	0.5189	51.89%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.7585	75.85%
CYP3A4 inhibition	-	0.6445	64.45%
CYP2C9 inhibition	-	0.6957	69.57%
CYP2C19 inhibition	-	0.7294	72.94%
CYP2D6 inhibition	-	0.9042	90.42%
CYP1A2 inhibition	-	0.6175	61.75%
CYP2C8 inhibition	-	0.6487	64.87%
CYP inhibitory promiscuity	+	0.6017	60.17%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6908	69.08%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.8952	89.52%
Skin irritation	-	0.7721	77.21%
Skin corrosion	-	0.9292	92.92%
Ames mutagenesis	-	0.5890	58.90%
Human Ether-a-go-go-Related Gene inhibition	-	0.6217	62.17%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.8449	84.49%
skin sensitisation	-	0.7283	72.83%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7154	71.54%
Acute Oral Toxicity (c)	III	0.6752	67.52%
Estrogen receptor binding	+	0.6046	60.46%
Androgen receptor binding	+	0.6014	60.14%
Thyroid receptor binding	+	0.5245	52.45%
Glucocorticoid receptor binding	-	0.6219	62.19%
Aromatase binding	+	0.6239	62.39%
PPAR gamma	+	0.7869	78.69%
Honey bee toxicity	-	0.8935	89.35%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5448	54.48%
Fish aquatic toxicity	+	0.8005	80.05%

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	97.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.49%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	92.59%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.45%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.79%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.64%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.42%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.54%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.15%	96.61%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	80.41%	88.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.24%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720917
• LOTUS: LTS0164132
• wikiData: Q105285746