(10E,12Z)-Carnemycin B

Details

• Internal ID: e895f6e0-488c-4db0-9697-2a773a7c21f0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: methyl 2,4-dihydroxy-6-[(3E,5Z)-nona-3,5-dienyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate
• SMILES (Canonical): CCCC=CC=CCCC1=CC(=C(C(=C1C(=O)OC)O)C2C(C(C(C(O2)CO)O)O)O)O
• SMILES (Isomeric): CCC/C=C\C=C\CCC1=CC(=C(C(=C1C(=O)OC)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
• InChI: InChI=1S/C23H32O9/c1-3-4-5-6-7-8-9-10-13-11-14(25)17(19(27)16(13)23(30)31-2)22-21(29)20(28)18(26)15(12-24)32-22/h5-8,11,15,18,20-22,24-29H,3-4,9-10,12H2,1-2H3/b6-5-,8-7+/t15-,18-,20+,21-,22+/m1/s1
• InChI Key: GNMYZMZOACOUID-RNDRUXQOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₉
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.20463259 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.24
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

• CHEMBL4544059

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6241	62.41%
Caco-2	-	0.8658	86.58%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7861	78.61%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.7052	70.52%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5567	55.67%
P-glycoprotein inhibitior	-	0.5496	54.96%
P-glycoprotein substrate	-	0.6817	68.17%
CYP3A4 substrate	+	0.6178	61.78%
CYP2C9 substrate	-	0.8051	80.51%
CYP2D6 substrate	-	0.8513	85.13%
CYP3A4 inhibition	-	0.6936	69.36%
CYP2C9 inhibition	-	0.6988	69.88%
CYP2C19 inhibition	-	0.7755	77.55%
CYP2D6 inhibition	-	0.8981	89.81%
CYP1A2 inhibition	-	0.7169	71.69%
CYP2C8 inhibition	+	0.6076	60.76%
CYP inhibitory promiscuity	-	0.5145	51.45%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7528	75.28%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9182	91.82%
Skin irritation	-	0.8153	81.53%
Skin corrosion	-	0.9477	94.77%
Ames mutagenesis	-	0.5174	51.74%
Human Ether-a-go-go-Related Gene inhibition	-	0.4840	48.40%
Micronuclear	-	0.6926	69.26%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8317	83.17%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6266	62.66%
Acute Oral Toxicity (c)	III	0.6910	69.10%
Estrogen receptor binding	+	0.7110	71.10%
Androgen receptor binding	+	0.5699	56.99%
Thyroid receptor binding	-	0.6234	62.34%
Glucocorticoid receptor binding	+	0.6327	63.27%
Aromatase binding	+	0.5950	59.50%
PPAR gamma	+	0.6040	60.40%
Honey bee toxicity	-	0.8578	85.78%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8759	87.59%

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	99.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.54%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.29%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.39%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.09%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.42%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.85%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.26%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.47%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720916
• LOTUS: LTS0059916
• wikiData: Q105012849