7-Deoxy-7,14-didehydro-12-acetoxy-sydonic acid

Details

• Internal ID: 530c65f9-d3aa-4141-bdce-40c3a34277a0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(7-acetyloxy-6-methylhept-1-en-2-yl)-3-hydroxybenzoic acid
• InChI: InChI=1S/C17H22O5/c1-11(10-22-13(3)18)5-4-6-12(2)15-8-7-14(17(20)21)9-16(15)19/h7-9,11,19H,2,4-6,10H2,1,3H3,(H,20,21)
• InChI Key: BBVXGNKJIZEDTK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.47
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9744	97.44%
Caco-2	+	0.5615	56.15%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9449	94.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9180	91.80%
OATP1B3 inhibitior	+	0.9176	91.76%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8349	83.49%
P-glycoprotein inhibitior	-	0.7728	77.28%
P-glycoprotein substrate	-	0.6345	63.45%
CYP3A4 substrate	-	0.5363	53.63%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8820	88.20%
CYP3A4 inhibition	+	0.5263	52.63%
CYP2C9 inhibition	-	0.5247	52.47%
CYP2C19 inhibition	+	0.6152	61.52%
CYP2D6 inhibition	-	0.6335	63.35%
CYP1A2 inhibition	+	0.8200	82.00%
CYP2C8 inhibition	-	0.6436	64.36%
CYP inhibitory promiscuity	-	0.6239	62.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7450	74.50%
Carcinogenicity (trinary)	Non-required	0.7146	71.46%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.4921	49.21%
Skin irritation	-	0.7402	74.02%
Skin corrosion	-	0.9686	96.86%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6469	64.69%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.6073	60.73%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5477	54.77%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.4683	46.83%
Acute Oral Toxicity (c)	III	0.6553	65.53%
Estrogen receptor binding	+	0.7311	73.11%
Androgen receptor binding	-	0.5918	59.18%
Thyroid receptor binding	-	0.5273	52.73%
Glucocorticoid receptor binding	+	0.6607	66.07%
Aromatase binding	-	0.5810	58.10%
PPAR gamma	+	0.5645	56.45%
Honey bee toxicity	-	0.9211	92.11%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8850	88.50%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.03%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.45%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.67%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.21%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.94%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.49%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.49%	94.73%
CHEMBL3194	P02766	Transthyretin	87.78%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.12%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.19%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.49%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.52%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.71%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.61%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.10%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.53%	91.19%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.53%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682515
• LOTUS: LTS0251528
• wikiData: Q104923102