Nuezhenidic acid

Details

• Internal ID: 44b99f70-8043-49b4-8457-b6bdd7a4972f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid
• InChI: InChI=1S/C17H24O14/c1-28-14(26)6-5-29-16(17(27,3-10(21)22)7(6)2-9(19)20)31-15-13(25)12(24)11(23)8(4-18)30-15/h5,7-8,11-13,15-16,18,23-25,27H,2-4H2,1H3,(H,19,20)(H,21,22)/t7-,8-,11-,12+,13-,15+,16+,17+/m1/s1
• InChI Key: ZGRZULFRVWCUPF-APYHETFTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₁₄
• Molecular Weight: 452.40 g/mol
• Exact Mass: 452.11660544 g/mol
• Topological Polar Surface Area (TPSA): 230.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -3.49
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

• 183238-67-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7313	73.13%
Caco-2	-	0.8860	88.60%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7741	77.41%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.7600	76.00%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7995	79.95%
P-glycoprotein inhibitior	-	0.7777	77.77%
P-glycoprotein substrate	-	0.7015	70.15%
CYP3A4 substrate	+	0.6327	63.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8818	88.18%
CYP3A4 inhibition	-	0.9538	95.38%
CYP2C9 inhibition	-	0.9032	90.32%
CYP2C19 inhibition	-	0.8937	89.37%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	-	0.9390	93.90%
CYP2C8 inhibition	-	0.5572	55.72%
CYP inhibitory promiscuity	-	0.9509	95.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6620	66.20%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9180	91.80%
Skin irritation	-	0.7925	79.25%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	-	0.6270	62.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5244	52.44%
Micronuclear	-	0.6241	62.41%
Hepatotoxicity	-	0.6819	68.19%
skin sensitisation	-	0.8588	85.88%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5834	58.34%
Acute Oral Toxicity (c)	III	0.6001	60.01%
Estrogen receptor binding	+	0.7226	72.26%
Androgen receptor binding	+	0.5395	53.95%
Thyroid receptor binding	-	0.6926	69.26%
Glucocorticoid receptor binding	+	0.5596	55.96%
Aromatase binding	+	0.5549	55.49%
PPAR gamma	+	0.5206	52.06%
Honey bee toxicity	-	0.8889	88.89%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.4644	46.44%

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	97.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.60%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.64%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.90%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.98%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.30%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.18%	96.00%
CHEMBL5028	O14672	ADAM10	82.24%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.62%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.04%	86.33%

Plants that contains it

• Ligusticum lucidum

Cross-Links

• PubChem: 134715173
• LOTUS: LTS0222196
• wikiData: Q105375405