5-Methyl-2,7-dioxabicyclo[9.2.2]pentadeca-1(13),4,9,11,14-pentaen-8-one

Details

• Internal ID: c2e7496b-4b79-42a5-b164-99e1b4c4efac
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers
• IUPAC Name: 5-methyl-2,7-dioxabicyclo[9.2.2]pentadeca-1(13),4,9,11,14-pentaen-8-one
• SMILES (Canonical): CC1=CCOC2=CC=C(C=C2)C=CC(=O)OC1
• SMILES (Isomeric): CC1=CCOC2=CC=C(C=C2)C=CC(=O)OC1
• InChI: InChI=1S/C14H14O3/c1-11-8-9-16-13-5-2-12(3-6-13)4-7-14(15)17-10-11/h2-8H,9-10H2,1H3
• InChI Key: WPMGVJJSBNXOQS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 3
• 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	+	1.0000	100.00%
Caco-2	+	0.8495	84.95%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6211	62.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9600	96.00%
OATP1B3 inhibitior	+	0.9652	96.52%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9668	96.68%
P-glycoprotein substrate	-	0.8514	85.14%
CYP3A4 substrate	-	0.5778	57.78%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	-	0.8455	84.55%
CYP2C9 inhibition	-	0.7540	75.40%
CYP2C19 inhibition	-	0.5903	59.03%
CYP2D6 inhibition	-	0.7989	79.89%
CYP1A2 inhibition	+	0.7831	78.31%
CYP2C8 inhibition	-	0.9745	97.45%
CYP inhibitory promiscuity	-	0.6709	67.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8830	88.30%
Carcinogenicity (trinary)	Non-required	0.4920	49.20%
Eye corrosion	-	0.8898	88.98%
Eye irritation	+	0.8826	88.26%
Skin irritation	-	0.5738	57.38%
Skin corrosion	-	0.9374	93.74%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5844	58.44%
Micronuclear	-	0.6041	60.41%
Hepatotoxicity	+	0.7802	78.02%
skin sensitisation	+	0.5139	51.39%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5257	52.57%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.8743	87.43%
Acute Oral Toxicity (c)	III	0.6337	63.37%
Estrogen receptor binding	+	0.6984	69.84%
Androgen receptor binding	+	0.7522	75.22%
Thyroid receptor binding	-	0.7756	77.56%
Glucocorticoid receptor binding	-	0.5985	59.85%
Aromatase binding	+	0.7961	79.61%
PPAR gamma	-	0.7023	70.23%
Honey bee toxicity	-	0.9616	96.16%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9917	99.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.85%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.92%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.02%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.89%	94.80%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.44%	86.00%

Plants that contains it

• Annona glabra

Cross-Links

• PubChem: 85092955
• LOTUS: LTS0181471
• wikiData: Q105310038