(-)-12-Hydroxysydonic acid

Details

• Internal ID: 1a5ec4a3-6cb7-4d75-ab43-0ec1eaebdc80
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-[(2R,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid
• InChI: InChI=1S/C15H22O5/c1-10(9-16)4-3-7-15(2,20)12-6-5-11(14(18)19)8-13(12)17/h5-6,8,10,16-17,20H,3-4,7,9H2,1-2H3,(H,18,19)/t10-,15+/m0/s1
• InChI Key: ISHXRANDGDVGJS-ZUZCIYMTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9686	96.86%
Caco-2	+	0.7311	73.11%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9069	90.69%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9338	93.38%
OATP1B3 inhibitior	+	0.8993	89.93%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7394	73.94%
BSEP inhibitior	-	0.8481	84.81%
P-glycoprotein inhibitior	-	0.9694	96.94%
P-glycoprotein substrate	-	0.6849	68.49%
CYP3A4 substrate	-	0.5983	59.83%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	-	0.6395	63.95%
CYP2C9 inhibition	-	0.6815	68.15%
CYP2C19 inhibition	-	0.9071	90.71%
CYP2D6 inhibition	-	0.9303	93.03%
CYP1A2 inhibition	-	0.6113	61.13%
CYP2C8 inhibition	-	0.7030	70.30%
CYP inhibitory promiscuity	-	0.9478	94.78%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7210	72.10%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.6301	63.01%
Skin irritation	-	0.6777	67.77%
Skin corrosion	-	0.9711	97.11%
Ames mutagenesis	-	0.7723	77.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.6845	68.45%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6821	68.21%
skin sensitisation	-	0.7152	71.52%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7715	77.15%
Acute Oral Toxicity (c)	III	0.7254	72.54%
Estrogen receptor binding	-	0.4868	48.68%
Androgen receptor binding	-	0.5980	59.80%
Thyroid receptor binding	+	0.6966	69.66%
Glucocorticoid receptor binding	+	0.5581	55.81%
Aromatase binding	+	0.5575	55.75%
PPAR gamma	+	0.7841	78.41%
Honey bee toxicity	-	0.9826	98.26%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9795	97.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.48%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.03%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.25%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.83%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.02%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.16%	93.56%
CHEMBL3194	P02766	Transthyretin	86.71%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.41%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	85.32%	83.82%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.24%	90.71%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	85.23%	98.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.74%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.06%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 38351305
• LOTUS: LTS0210195
• wikiData: Q105119535