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

Details

• Internal ID: 949d818b-749e-4d71-82b5-801071d752f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-(3,8-dimethyl-5,6-dihydroazulen-5-yl)propanoic acid
• SMILES (Canonical): CC1=CCC(C=C2C1=CC=C2C)C(C)C(=O)O
• SMILES (Isomeric): CC1=CCC(C=C2C1=CC=C2C)C(C)C(=O)O
• InChI: InChI=1S/C15H18O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h4-5,7-8,11-12H,6H2,1-3H3,(H,16,17)
• InChI Key: JGCYLNRSJNVUQP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.49
• 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	+	0.9964	99.64%
Caco-2	+	0.8362	83.62%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4525	45.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9149	91.49%
OATP1B3 inhibitior	+	0.9372	93.72%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5377	53.77%
P-glycoprotein inhibitior	-	0.9545	95.45%
P-glycoprotein substrate	-	0.8950	89.50%
CYP3A4 substrate	-	0.5826	58.26%
CYP2C9 substrate	-	0.5733	57.33%
CYP2D6 substrate	-	0.8835	88.35%
CYP3A4 inhibition	-	0.9198	91.98%
CYP2C9 inhibition	-	0.8272	82.72%
CYP2C19 inhibition	-	0.8484	84.84%
CYP2D6 inhibition	-	0.8806	88.06%
CYP1A2 inhibition	-	0.7357	73.57%
CYP2C8 inhibition	-	0.9527	95.27%
CYP inhibitory promiscuity	-	0.9176	91.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7117	71.17%
Carcinogenicity (trinary)	Non-required	0.6182	61.82%
Eye corrosion	-	0.6951	69.51%
Eye irritation	-	0.9215	92.15%
Skin irritation	+	0.6338	63.38%
Skin corrosion	-	0.7140	71.40%
Ames mutagenesis	-	0.6964	69.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4657	46.57%
Micronuclear	-	0.8567	85.67%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.5277	52.77%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8019	80.19%
Acute Oral Toxicity (c)	III	0.8086	80.86%
Estrogen receptor binding	-	0.8470	84.70%
Androgen receptor binding	-	0.7785	77.85%
Thyroid receptor binding	-	0.7381	73.81%
Glucocorticoid receptor binding	-	0.8393	83.93%
Aromatase binding	-	0.7007	70.07%
PPAR gamma	-	0.6645	66.45%
Honey bee toxicity	-	0.9491	94.91%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9427	94.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3359	P21462	Formyl peptide receptor 1	89.76%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.79%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.28%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.80%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.78%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.26%	97.21%

Plants that contains it

• Ursinia nudicaulis

Cross-Links

• PubChem: 14707543
• LOTUS: LTS0026368
• wikiData: Q105127245