7,7,12-Trimethyl-6-oxatricyclo[6.4.1.04,13]trideca-1(12),2,4(13),8,10-pentaen-5-one

Details

• Internal ID: 80daddaa-1b75-42b9-be44-4bd2b42a1a3d
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Azulenes
• IUPAC Name: 7,7,12-trimethyl-6-oxatricyclo[6.4.1.04,13]trideca-1(12),2,4(13),8,10-pentaen-5-one
• InChI: InChI=1S/C15H14O2/c1-9-5-4-6-12-13-10(9)7-8-11(13)14(16)17-15(12,2)3/h4-8H,1-3H3
• InChI Key: VPBRHVORGABESF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₂
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.51
• 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	+	0.9942	99.42%
Caco-2	+	0.8323	83.23%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5448	54.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9007	90.07%
OATP1B3 inhibitior	+	0.9739	97.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7422	74.22%
P-glycoprotein inhibitior	-	0.9203	92.03%
P-glycoprotein substrate	-	0.8959	89.59%
CYP3A4 substrate	+	0.5190	51.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8353	83.53%
CYP3A4 inhibition	-	0.9309	93.09%
CYP2C9 inhibition	-	0.8395	83.95%
CYP2C19 inhibition	-	0.6869	68.69%
CYP2D6 inhibition	-	0.9123	91.23%
CYP1A2 inhibition	+	0.5283	52.83%
CYP2C8 inhibition	-	0.7586	75.86%
CYP inhibitory promiscuity	-	0.9072	90.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9032	90.32%
Carcinogenicity (trinary)	Non-required	0.6302	63.02%
Eye corrosion	-	0.8345	83.45%
Eye irritation	+	0.9589	95.89%
Skin irritation	-	0.5193	51.93%
Skin corrosion	-	0.9019	90.19%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4768	47.68%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6774	67.74%
skin sensitisation	-	0.5349	53.49%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.6326	63.26%
Acute Oral Toxicity (c)	III	0.6257	62.57%
Estrogen receptor binding	+	0.5580	55.80%
Androgen receptor binding	+	0.6067	60.67%
Thyroid receptor binding	-	0.5768	57.68%
Glucocorticoid receptor binding	-	0.5751	57.51%
Aromatase binding	+	0.5187	51.87%
PPAR gamma	-	0.6659	66.59%
Honey bee toxicity	-	0.9506	95.06%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.7415	74.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.44%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.61%	91.11%
CHEMBL1907	P15144	Aminopeptidase N	92.18%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.55%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.30%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.52%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.51%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	81.76%	94.75%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	80.38%	95.70%

Plants that contains it

• Oreocnide frutescens

Cross-Links

• PubChem: 91440925
• LOTUS: LTS0246593
• wikiData: Q105290632