3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione

Details

• Internal ID: 2b469014-d506-43db-8daf-6e1e4fb66e9e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione
• InChI: InChI=1S/C15H20O2/c1-8-9-6-14(2,3)13(17)11-7-15(11,4)10(9)5-12(8)16/h5,8-9,11H,6-7H2,1-4H3
• InChI Key: JMDSVFSLIQKRFD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7027	70.27%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5121	51.21%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.8798	87.98%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8883	88.83%
P-glycoprotein inhibitior	-	0.9241	92.41%
P-glycoprotein substrate	-	0.8816	88.16%
CYP3A4 substrate	+	0.5133	51.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.9079	90.79%
CYP2C9 inhibition	-	0.7776	77.76%
CYP2C19 inhibition	-	0.7003	70.03%
CYP2D6 inhibition	-	0.9183	91.83%
CYP1A2 inhibition	-	0.6917	69.17%
CYP2C8 inhibition	-	0.9328	93.28%
CYP inhibitory promiscuity	-	0.7763	77.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8717	87.17%
Carcinogenicity (trinary)	Non-required	0.5022	50.22%
Eye corrosion	-	0.9640	96.40%
Eye irritation	-	0.7469	74.69%
Skin irritation	+	0.5586	55.86%
Skin corrosion	-	0.9241	92.41%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4104	41.04%
Micronuclear	-	0.7926	79.26%
Hepatotoxicity	+	0.6585	65.85%
skin sensitisation	+	0.7460	74.60%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4509	45.09%
Acute Oral Toxicity (c)	III	0.5458	54.58%
Estrogen receptor binding	-	0.5911	59.11%
Androgen receptor binding	+	0.6212	62.12%
Thyroid receptor binding	-	0.5633	56.33%
Glucocorticoid receptor binding	-	0.6971	69.71%
Aromatase binding	-	0.7259	72.59%
PPAR gamma	-	0.8273	82.73%
Honey bee toxicity	-	0.8251	82.51%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9851	98.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.77%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.93%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.76%	98.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.71%	94.78%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.61%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.02%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.95%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.99%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 22297403
• LOTUS: LTS0241634
• wikiData: Q104169673