Hisunic acid

Details

• Internal ID: aba9d1b7-951e-43cf-9344-cd8d410ed6c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (E)-5-[(1R,4S,5S)-5-hydroxy-3-(hydroxymethyl)-1,2,4,5-tetramethylcyclopent-2-en-1-yl]-3-methylpent-2-enoic acid
• InChI: InChI=1S/C16H26O4/c1-10(8-14(18)19)6-7-15(4)11(2)13(9-17)12(3)16(15,5)20/h8,12,17,20H,6-7,9H2,1-5H3,(H,18,19)/b10-8+/t12-,15+,16-/m0/s1
• InChI Key: UFVJSNUROFSAJQ-ZVXBELEGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9720	97.20%
Caco-2	+	0.8010	80.10%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7367	73.67%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.8784	87.84%
OATP1B3 inhibitior	+	0.8784	87.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5471	54.71%
BSEP inhibitior	+	0.6265	62.65%
P-glycoprotein inhibitior	-	0.9315	93.15%
P-glycoprotein substrate	-	0.8252	82.52%
CYP3A4 substrate	+	0.5175	51.75%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.9229	92.29%
CYP3A4 inhibition	-	0.8658	86.58%
CYP2C9 inhibition	-	0.7669	76.69%
CYP2C19 inhibition	-	0.8911	89.11%
CYP2D6 inhibition	-	0.8734	87.34%
CYP1A2 inhibition	-	0.7713	77.13%
CYP2C8 inhibition	-	0.8665	86.65%
CYP inhibitory promiscuity	-	0.8672	86.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8650	86.50%
Carcinogenicity (trinary)	Non-required	0.6664	66.64%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.8292	82.92%
Skin irritation	-	0.5870	58.70%
Skin corrosion	-	0.9654	96.54%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6882	68.82%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.7181	71.81%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6182	61.82%
Acute Oral Toxicity (c)	III	0.6719	67.19%
Estrogen receptor binding	-	0.5250	52.50%
Androgen receptor binding	+	0.6524	65.24%
Thyroid receptor binding	-	0.5369	53.69%
Glucocorticoid receptor binding	+	0.5694	56.94%
Aromatase binding	+	0.6651	66.51%
PPAR gamma	+	0.6504	65.04%
Honey bee toxicity	-	0.8805	88.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9692	96.92%

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	89.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.89%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.95%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.26%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.46%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132543973
• LOTUS: LTS0127673
• wikiData: Q105272161