7-Deoxy-7,14-didehydro-12-hydroxysydonic acid

Details

• Internal ID: 5b5f70bb-4d94-45d1-b79d-466d14449420
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-hydroxy-4-(7-hydroxy-6-methylhept-1-en-2-yl)benzoic acid
• SMILES (Canonical): CC(CCCC(=C)C1=C(C=C(C=C1)C(=O)O)O)CO
• SMILES (Isomeric): CC(CCCC(=C)C1=C(C=C(C=C1)C(=O)O)O)CO
• InChI: InChI=1S/C15H20O4/c1-10(9-16)4-3-5-11(2)13-7-6-12(15(18)19)8-14(13)17/h6-8,10,16-17H,2-5,9H2,1H3,(H,18,19)
• InChI Key: XVDTVGCSKNNQAD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	+	0.6476	64.76%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9177	91.77%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9339	93.39%
OATP1B3 inhibitior	+	0.9130	91.30%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6102	61.02%
BSEP inhibitior	-	0.8744	87.44%
P-glycoprotein inhibitior	-	0.9510	95.10%
P-glycoprotein substrate	-	0.7229	72.29%
CYP3A4 substrate	-	0.6108	61.08%
CYP2C9 substrate	-	0.5940	59.40%
CYP2D6 substrate	-	0.8725	87.25%
CYP3A4 inhibition	+	0.5462	54.62%
CYP2C9 inhibition	-	0.6483	64.83%
CYP2C19 inhibition	-	0.5270	52.70%
CYP2D6 inhibition	-	0.7324	73.24%
CYP1A2 inhibition	+	0.7008	70.08%
CYP2C8 inhibition	-	0.7757	77.57%
CYP inhibitory promiscuity	-	0.6752	67.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7750	77.50%
Carcinogenicity (trinary)	Non-required	0.7280	72.80%
Eye corrosion	-	0.9846	98.46%
Eye irritation	+	0.8267	82.67%
Skin irritation	-	0.6989	69.89%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	-	0.8423	84.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.7017	70.17%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6696	66.96%
skin sensitisation	-	0.5497	54.97%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6086	60.86%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6564	65.64%
Acute Oral Toxicity (c)	III	0.6244	62.44%
Estrogen receptor binding	+	0.7100	71.00%
Androgen receptor binding	-	0.6703	67.03%
Thyroid receptor binding	+	0.5387	53.87%
Glucocorticoid receptor binding	+	0.6890	68.90%
Aromatase binding	+	0.5389	53.89%
PPAR gamma	+	0.8764	87.64%
Honey bee toxicity	-	0.9755	97.55%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
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
CHEMBL2581	P07339	Cathepsin D	96.05%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.31%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.91%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.59%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.49%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.85%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.79%	100.00%
CHEMBL3194	P02766	Transthyretin	87.55%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.48%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.03%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.02%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	84.57%	94.73%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	83.85%	89.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.10%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684347
• LOTUS: LTS0033653
• wikiData: Q105342799