2-(3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)propanoic acid

Details

• Internal ID: 798f7f3b-20bd-4470-97dd-bdac79fd0f41
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 2-(3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)propanoic acid
• InChI: InChI=1S/C15H22O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8-9,11-12H,4-7H2,1-3H3,(H,17,18)
• InChI Key: ZRRRSDGANYJDPM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 2
• 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	+	0.9908	99.08%
Caco-2	+	0.8107	81.07%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7534	75.34%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.8807	88.07%
OATP1B3 inhibitior	+	0.9573	95.73%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8556	85.56%
P-glycoprotein inhibitior	-	0.9069	90.69%
P-glycoprotein substrate	-	0.8186	81.86%
CYP3A4 substrate	-	0.5506	55.06%
CYP2C9 substrate	-	0.7627	76.27%
CYP2D6 substrate	-	0.9063	90.63%
CYP3A4 inhibition	-	0.8818	88.18%
CYP2C9 inhibition	-	0.8302	83.02%
CYP2C19 inhibition	-	0.8550	85.50%
CYP2D6 inhibition	-	0.9173	91.73%
CYP1A2 inhibition	+	0.6133	61.33%
CYP2C8 inhibition	-	0.9109	91.09%
CYP inhibitory promiscuity	-	0.9623	96.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6174	61.74%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.5657	56.57%
Skin irritation	+	0.5798	57.98%
Skin corrosion	-	0.9428	94.28%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7054	70.54%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.7783	77.83%
skin sensitisation	-	0.6200	62.00%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7007	70.07%
Acute Oral Toxicity (c)	III	0.4883	48.83%
Estrogen receptor binding	-	0.7424	74.24%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.7223	72.23%
Glucocorticoid receptor binding	-	0.7987	79.87%
Aromatase binding	-	0.7830	78.30%
PPAR gamma	-	0.6879	68.79%
Honey bee toxicity	-	0.9443	94.43%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9909	99.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.41%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.55%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.45%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.94%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.59%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.62%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.29%	96.47%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.85%	86.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.74%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.31%	94.80%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.19%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.62%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.81%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	81.65%	90.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.51%	93.03%

Plants that contains it

• Decachaeta scabrella

Cross-Links

• PubChem: 85420282
• LOTUS: LTS0027541
• wikiData: Q105382188