2-(3,8-Dimethyl-5,6-dihydroazulen-5-yl)prop-2-enoic acid

Details

• Internal ID: 3d8bb9dd-5bdf-4e31-aad9-35e8fe2c868b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-(3,8-dimethyl-5,6-dihydroazulen-5-yl)prop-2-enoic acid
• InChI: InChI=1S/C15H16O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h4-5,7-8,12H,3,6H2,1-2H3,(H,16,17)
• InChI Key: VPDJBEHQUMUQDG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.8658	86.58%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4860	48.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9349	93.49%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6020	60.20%
P-glycoprotein inhibitior	-	0.9193	91.93%
P-glycoprotein substrate	-	0.9121	91.21%
CYP3A4 substrate	-	0.5326	53.26%
CYP2C9 substrate	+	0.6092	60.92%
CYP2D6 substrate	-	0.8904	89.04%
CYP3A4 inhibition	-	0.8760	87.60%
CYP2C9 inhibition	-	0.8351	83.51%
CYP2C19 inhibition	-	0.8202	82.02%
CYP2D6 inhibition	-	0.8738	87.38%
CYP1A2 inhibition	-	0.7296	72.96%
CYP2C8 inhibition	-	0.8852	88.52%
CYP inhibitory promiscuity	-	0.9368	93.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7117	71.17%
Carcinogenicity (trinary)	Non-required	0.6819	68.19%
Eye corrosion	-	0.5786	57.86%
Eye irritation	-	0.6211	62.11%
Skin irritation	+	0.5950	59.50%
Skin corrosion	-	0.7248	72.48%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5295	52.95%
Micronuclear	-	0.8267	82.67%
Hepatotoxicity	+	0.6301	63.01%
skin sensitisation	+	0.6181	61.81%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5812	58.12%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4880	48.80%
Acute Oral Toxicity (c)	III	0.6998	69.98%
Estrogen receptor binding	-	0.5985	59.85%
Androgen receptor binding	-	0.7841	78.41%
Thyroid receptor binding	-	0.6606	66.06%
Glucocorticoid receptor binding	-	0.7340	73.40%
Aromatase binding	-	0.5789	57.89%
PPAR gamma	+	0.5434	54.34%
Honey bee toxicity	-	0.9384	93.84%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9729	97.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.14%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.04%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.36%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.02%	96.95%
CHEMBL4208	P20618	Proteasome component C5	81.15%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.13%	91.11%

Plants that contains it

• Ursinia nudicaulis

Cross-Links

• PubChem: 162925916
• LOTUS: LTS0205890
• wikiData: Q105290657